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

C21H18ClFN2S — CID 133216290

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
SMILESCc1cccc(C(NC(=S)Nc2ccc(F)c(Cl)c2)c2ccccc2)c1
InChIInChI=1S/C21H18ClFN2S/c1-14-6-5-9-16(12-14)20(15-7-3-2-4-8-15)25-21(26)24-17-10-11-19(23)18(22)13-17/h2-13,20H,1H3,(H2,24,25,26)
InChIKeyKXVUZDOSEDHKNV-UHFFFAOYSA-N
MW384.91 g/mol
LogP5.86
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea (PubChem CID 133216290) has the molecular formula C21H18ClFN2S and a molecular weight of 384.91 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
PubChem CID133216290
Molecular FormulaC21H18ClFN2S
Molecular Weight384.91 g/mol
Exact Mass384.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
SMILESCc1cccc(C(NC(=S)Nc2ccc(F)c(Cl)c2)c2ccccc2)c1
InChIInChI=1S/C21H18ClFN2S/c1-14-6-5-9-16(12-14)20(15-7-3-2-4-8-15)25-21(26)24-17-10-11-19(23)18(22)13-17/h2-13,20H,1H3,(H2,24,25,26)
InChIKeyKXVUZDOSEDHKNV-UHFFFAOYSA-N
XLogP5.86
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.91
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]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-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216282
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260
1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 100726368
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727004
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726835
1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726609
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727132
1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
1-(3-chlorophenyl)-3-[(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 133218243
1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216330
1-[(R)-(4-methoxyphenyl)-phenylmethyl]-3-(3-methylphenyl)thiourea
CID 9216074

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea (CID 133216290) is 1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea is Cc1cccc(C(NC(=S)Nc2ccc(F)c(Cl)c2)c2ccccc2)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea?
The InChIKey is KXVUZDOSEDHKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2S/c1-14-6-5-9-16(12-14)20(15-7-3-2-4-8-15)25-21(26)24-17-10-11-19(23)18(22)13-17/h2-13,20H,1H3,(H2,24,25,26).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea has a molecular weight of 384.91 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 133216290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).