N-[3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide

C17H17N3OS — CID 45365632

IUPACN-[3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(NC(=S)Nc2ccccc2)c1)C1CC1
InChIInChI=1S/C17H17N3OS/c21-16(12-9-10-12)18-14-7-4-8-15(11-14)20-17(22)19-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,18,21)(H2,19,20,22)
InChIKeyZNSAALBOTUMEJK-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.84
Rot. Bonds4

About N-[3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide

N-[3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide (PubChem CID 45365632) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide
PubChem CID45365632
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC NameN-[3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(NC(=S)Nc2ccccc2)c1)C1CC1
InChIInChI=1S/C17H17N3OS/c21-16(12-9-10-12)18-14-7-4-8-15(11-14)20-17(22)19-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,18,21)(H2,19,20,22)
InChIKeyZNSAALBOTUMEJK-UHFFFAOYSA-N
XLogP3.84
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-methyl-3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide
CID 46761188
1-(cyclopropanecarbonylamino)-3-phenylthiourea
CID 680998
4-fluoro-N-[3-[(4-fluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide
CID 171577056
N-[3-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide
CID 51337572
N-(3-acetamidophenyl)cyclobutanecarboxamide
CID 2666370
N-(3-formamidophenyl)cyclopropanecarboxamide
CID 64991224
N-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide
CID 171577086
4-N-(4-fluorophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150302
N-[3-[(2-aminoacetyl)amino]phenyl]cyclopropanecarboxamide
CID 61251263
N-[3-(2,2-dimethylpropanoylamino)phenyl]cyclopropanecarboxamide
CID 17204538
4-N-(2,6-dimethylphenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150290
N-[3-(propan-2-ylamino)phenyl]cyclopropanecarboxamide
CID 28620650

Frequently Asked Questions

What is the IUPAC name of N-[3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide (CID 45365632) is N-[3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide is O=C(Nc1cccc(NC(=S)Nc2ccccc2)c1)C1CC1.
What is the InChIKey of N-[3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide?
The InChIKey is ZNSAALBOTUMEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c21-16(12-9-10-12)18-14-7-4-8-15(11-14)20-17(22)19-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,18,21)(H2,19,20,22).
What are the key properties of N-[3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide?
N-[3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide has a molecular weight of 311.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 45365632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).