1-(4-chloro-2-methylphenyl)-3-[(4-fluorophenyl)carbamothioylamino]thiourea

C15H14ClFN4S2 — CID 2725211

IUPAC1-(4-chloro-2-methylphenyl)-3-[(4-fluorophenyl)carbamothioylamino]thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C15H14ClFN4S2/c1-9-8-10(16)2-7-13(9)19-15(23)21-20-14(22)18-12-5-3-11(17)4-6-12/h2-8H,1H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyWOUPLZKWNBINRL-UHFFFAOYSA-N
MW368.89 g/mol
LogP3.98
Rot. Bonds2

About 1-(4-chloro-2-methylphenyl)-3-[(4-fluorophenyl)carbamothioylamino]thiourea

1-(4-chloro-2-methylphenyl)-3-[(4-fluorophenyl)carbamothioylamino]thiourea (PubChem CID 2725211) has the molecular formula C15H14ClFN4S2 and a molecular weight of 368.89 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-[(4-fluorophenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-[(4-fluorophenyl)carbamothioylamino]thiourea
PubChem CID2725211
Molecular FormulaC15H14ClFN4S2
Molecular Weight368.89 g/mol
Exact Mass368.03
IUPAC Name1-(4-chloro-2-methylphenyl)-3-[(4-fluorophenyl)carbamothioylamino]thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C15H14ClFN4S2/c1-9-8-10(16)2-7-13(9)19-15(23)21-20-14(22)18-12-5-3-11(17)4-6-12/h2-8H,1H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyWOUPLZKWNBINRL-UHFFFAOYSA-N
XLogP3.98
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 53.98
H-Bond Donors ≤ 54
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-(4-chloro-2-methylphenyl)-3-[(4-fluorophenyl)carbamothioylamino]thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[(4-fluorophenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[(4-fluorophenyl)carbamothioylamino]thiourea (CID 2725211) is 1-(4-chloro-2-methylphenyl)-3-[(4-fluorophenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-[(4-fluorophenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-[(4-fluorophenyl)carbamothioylamino]thiourea is Cc1cc(Cl)ccc1NC(=S)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-[(4-fluorophenyl)carbamothioylamino]thiourea?
The InChIKey is WOUPLZKWNBINRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4S2/c1-9-8-10(16)2-7-13(9)19-15(23)21-20-14(22)18-12-5-3-11(17)4-6-12/h2-8H,1H3,(H2,18,20,22)(H2,19,21,23).
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-[(4-fluorophenyl)carbamothioylamino]thiourea?
1-(4-chloro-2-methylphenyl)-3-[(4-fluorophenyl)carbamothioylamino]thiourea has a molecular weight of 368.89 g/mol, XLogP of 3.98, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-[(4-fluorophenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 2725211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).