2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide

C18H17N5O3S — CID 168523506

IUPAC2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide
SMILESCOc1ccc(NC(=S)NNC(=O)c2ccccc2NC(=O)CC#N)cc1
InChIInChI=1S/C18H17N5O3S/c1-26-13-8-6-12(7-9-13)20-18(27)23-22-17(25)14-4-2-3-5-15(14)21-16(24)10-11-19/h2-9H,10H2,1H3,(H,21,24)(H,22,25)(H2,20,23,27)
InChIKeyRBSNXRZHURAWCG-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.18
Rot. Bonds5

About 2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide

2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide (PubChem CID 168523506) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide
PubChem CID168523506
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide
SMILESCOc1ccc(NC(=S)NNC(=O)c2ccccc2NC(=O)CC#N)cc1
InChIInChI=1S/C18H17N5O3S/c1-26-13-8-6-12(7-9-13)20-18(27)23-22-17(25)14-4-2-3-5-15(14)21-16(24)10-11-19/h2-9H,10H2,1H3,(H,21,24)(H,22,25)(H2,20,23,27)
InChIKeyRBSNXRZHURAWCG-UHFFFAOYSA-N
XLogP2.18
TPSA115.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide 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

2-cyano-N-[2-[(phenylcarbamoylamino)carbamoyl]phenyl]acetamide
CID 168523939
2-[(2-cyanoacetyl)amino]-N-(4-fluorophenyl)benzamide
CID 168522524
1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea
CID 4848252
1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-methoxyphenyl)thiourea
CID 998449
1-[[2-[(1-amino-2-chloroethylidene)amino]benzoyl]amino]-3-(4-methoxyphenyl)thiourea
CID 169368849
1-(4-ethoxyphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 5174149
N-(4-methoxyphenyl)-2-[[2-(2-methoxyphenyl)acetyl]amino]benzamide
CID 2975281
1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea
CID 8618338
2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-N-phenylbenzamide
CID 2658446
2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 2227245
N-(4-fluorophenyl)-2-[(4-methoxybenzoyl)amino]benzamide
CID 1307045
N-(4-methoxyphenyl)-2-[(2-thiophen-2-ylacetyl)amino]benzamide
CID 2975011

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide?
The IUPAC name of 2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide (CID 168523506) is 2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide is COc1ccc(NC(=S)NNC(=O)c2ccccc2NC(=O)CC#N)cc1.
What is the InChIKey of 2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide?
The InChIKey is RBSNXRZHURAWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-26-13-8-6-12(7-9-13)20-18(27)23-22-17(25)14-4-2-3-5-15(14)21-16(24)10-11-19/h2-9H,10H2,1H3,(H,21,24)(H,22,25)(H2,20,23,27).
What are the key properties of 2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide?
2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide has a molecular weight of 383.43 g/mol, XLogP of 2.18, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide is sourced from PubChem (CID 168523506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).