ISDA: 3WK4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: S0A

IUPAC Name: 1-[(1R)-1-cyclopropylethyl]-3-phenylurea

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCC1CC1)Nc1ccccc1

InChI: InChI=1S/C11H14N2O/c14-11(12-8-9-6-7-9)13-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H2,12,13,14)

InChI Key: QSRLWJQFIHISRF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H16 N2 O

Molecular weight: 204.268

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-[(1R)-1-cyclopropylethyl]-3-phenylurea
OpenEye OEToolkits	1.7.6	1-[(1R)-1-cyclopropylethyl]-3-phenyl-urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccccc1)NC(C)C2CC2
InChI	InChI	1.03	InChI=1S/C12H16N2O/c1-9(10-7-8-10)13-12(15)14-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H2,13,14,15)/t9-/m1/s1
InChIKey	InChI	1.03	VBBOGUVAPQGDSX-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](NC(=O)Nc1ccccc1)C2CC2
SMILES	CACTVS	3.385	C[CH](NC(=O)Nc1ccccc1)C2CC2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](C1CC1)NC(=O)Nc2ccccc2
SMILES	OpenEye OEToolkits	1.7.6	CC(C1CC1)NC(=O)Nc2ccccc2

Chemical Database Mapping

Database	Reference ID
PubChem	51473388
ZINC	ZINC000010109382