1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea

C15H13ClFN3OS — CID 8625148

IUPAC1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2ccccc2F)cc1Cl
InChIInChI=1S/C15H13ClFN3OS/c1-9-6-7-10(8-12(9)16)18-15(22)20-19-14(21)11-4-2-3-5-13(11)17/h2-8H,1H3,(H,19,21)(H2,18,20,22)
InChIKeyJFXOVPPBILOXNV-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.42
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea

1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea (PubChem CID 8625148) has the molecular formula C15H13ClFN3OS and a molecular weight of 337.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea
PubChem CID8625148
Molecular FormulaC15H13ClFN3OS
Molecular Weight337.81 g/mol
Exact Mass337.05
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2ccccc2F)cc1Cl
InChIInChI=1S/C15H13ClFN3OS/c1-9-6-7-10(8-12(9)16)18-15(22)20-19-14(21)11-4-2-3-5-13(11)17/h2-8H,1H3,(H,19,21)(H2,18,20,22)
InChIKeyJFXOVPPBILOXNV-UHFFFAOYSA-N
XLogP3.42
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea 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-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
CID 881377
N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955499
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide
CID 886248
N-[6-(3-chloro-4-methylanilino)-3-pyridinyl]-2-fluorobenzamide
CID 113018903
1-[(2-chlorobenzoyl)amino]-3-phenylthiourea
CID 720612
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22780176
2-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 5163915
1-(4-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8669499
2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4950441
N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23100543
1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea
CID 8812973
N-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
CID 10299114

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea (CID 8625148) is 1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea is Cc1ccc(NC(=S)NNC(=O)c2ccccc2F)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea?
The InChIKey is JFXOVPPBILOXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3OS/c1-9-6-7-10(8-12(9)16)18-15(22)20-19-14(21)11-4-2-3-5-13(11)17/h2-8H,1H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea?
1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea has a molecular weight of 337.81 g/mol, XLogP of 3.42, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea is sourced from PubChem (CID 8625148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).