1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea

C21H18Cl2N4S2 — CID 6481333

IUPAC1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2N4S2/c1-13-2-7-18(26-20(28)24-16-8-3-14(22)4-9-16)12-19(13)27-21(29)25-17-10-5-15(23)6-11-17/h2-12H,1H3,(H2,24,26,28)(H2,25,27,29)
InChIKeyPENVPDOXTHLNEB-UHFFFAOYSA-N
MW461.44 g/mol
LogP6.92
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea

1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea (PubChem CID 6481333) has the molecular formula C21H18Cl2N4S2 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
PubChem CID6481333
Molecular FormulaC21H18Cl2N4S2
Molecular Weight461.44 g/mol
Exact Mass460.03
IUPAC Name1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2N4S2/c1-13-2-7-18(26-20(28)24-16-8-3-14(22)4-9-16)12-19(13)27-21(29)25-17-10-5-15(23)6-11-17/h2-12H,1H3,(H2,24,26,28)(H2,25,27,29)
InChIKeyPENVPDOXTHLNEB-UHFFFAOYSA-N
XLogP6.92
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]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

1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
CID 3654028
N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide
CID 2796884
1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea
CID 17284178
1-(5-chloro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680312
1-(3-fluoro-4-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 53489176
1-(3,4-dichlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 4225597
1-(5-chloro-2-methylphenyl)-3-methylthiourea
CID 2252731
1-(4-chloro-2-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 46924150
1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)thiourea
CID 87655959
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 681237
1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea
CID 87654577
1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea
CID 10122211

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea (CID 6481333) is 1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea is Cc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea?
The InChIKey is PENVPDOXTHLNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4S2/c1-13-2-7-18(26-20(28)24-16-8-3-14(22)4-9-16)12-19(13)27-21(29)25-17-10-5-15(23)6-11-17/h2-12H,1H3,(H2,24,26,28)(H2,25,27,29).
What are the key properties of 1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea?
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea has a molecular weight of 461.44 g/mol, XLogP of 6.92, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea is sourced from PubChem (CID 6481333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).