1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea

C14H11BrClN3OS — CID 82693917

IUPAC1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea
SMILESNC(=S)c1cc(Br)ccc1NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H11BrClN3OS/c15-8-4-5-12(11(6-8)13(17)21)19-14(20)18-10-3-1-2-9(16)7-10/h1-7H,(H2,17,21)(H2,18,19,20)
InChIKeyJUPBMHURUYVLAQ-UHFFFAOYSA-N
MW384.69 g/mol
LogP4.38
Rot. Bonds3

About 1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea

1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea (PubChem CID 82693917) has the molecular formula C14H11BrClN3OS and a molecular weight of 384.69 g/mol. Its IUPAC name is 1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea
PubChem CID82693917
Molecular FormulaC14H11BrClN3OS
Molecular Weight384.69 g/mol
Exact Mass382.95
IUPAC Name1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea
SMILESNC(=S)c1cc(Br)ccc1NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H11BrClN3OS/c15-8-4-5-12(11(6-8)13(17)21)19-14(20)18-10-3-1-2-9(16)7-10/h1-7H,(H2,17,21)(H2,18,19,20)
InChIKeyJUPBMHURUYVLAQ-UHFFFAOYSA-N
XLogP4.38
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.69
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea 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-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide
CID 82695357
N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
CID 82703957
1-(2-carbamothioyl-3-methylphenyl)-3-(3-chlorophenyl)urea
CID 107798926
1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea
CID 64918096
3-bromo-N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703358
1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea
CID 82703964
1-(3-chlorophenyl)-3-[2-(hydrazinecarbonyl)phenyl]urea
CID 156854116
1-(2-bromo-4-methylphenyl)-3-(3-chlorophenyl)urea
CID 4549529
N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703506
2-anilino-5-bromobenzenecarbothioamide
CID 114891111
5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
CID 114891968
N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide
CID 82704416

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea?
The IUPAC name of 1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea (CID 82693917) is 1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea is NC(=S)c1cc(Br)ccc1NC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea?
The InChIKey is JUPBMHURUYVLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN3OS/c15-8-4-5-12(11(6-8)13(17)21)19-14(20)18-10-3-1-2-9(16)7-10/h1-7H,(H2,17,21)(H2,18,19,20).
What are the key properties of 1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea?
1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea has a molecular weight of 384.69 g/mol, XLogP of 4.38, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea is sourced from PubChem (CID 82693917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).