1-(4-bromo-2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea

C12H10BrClN2S2 — CID 2210357

IUPAC1-(4-bromo-2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C12H10BrClN2S2/c13-8-3-4-11(10(14)6-8)16-12(17)15-7-9-2-1-5-18-9/h1-6H,7H2,(H2,15,16,17)
InChIKeyDTRBQWTUSDMRHH-UHFFFAOYSA-N
MW361.72 g/mol
LogP4.65
Rot. Bonds3

About 1-(4-bromo-2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea

1-(4-bromo-2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 2210357) has the molecular formula C12H10BrClN2S2 and a molecular weight of 361.72 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID2210357
Molecular FormulaC12H10BrClN2S2
Molecular Weight361.72 g/mol
Exact Mass359.92
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C12H10BrClN2S2/c13-8-3-4-11(10(14)6-8)16-12(17)15-7-9-2-1-5-18-9/h1-6H,7H2,(H2,15,16,17)
InChIKeyDTRBQWTUSDMRHH-UHFFFAOYSA-N
XLogP4.65
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.72
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2-chlorophenyl)-3-(thiophen-2-ylmethyl)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-bromo-2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea (CID 2210357) is 1-(4-bromo-2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea is S=C(NCc1cccs1)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is DTRBQWTUSDMRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2S2/c13-8-3-4-11(10(14)6-8)16-12(17)15-7-9-2-1-5-18-9/h1-6H,7H2,(H2,15,16,17).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(4-bromo-2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 361.72 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2210357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).