1-[(5-bromo-2-chlorobenzoyl)amino]-3-phenylthiourea

C14H11BrClN3OS — CID 24819608

IUPAC1-[(5-bromo-2-chlorobenzoyl)amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C14H11BrClN3OS/c15-9-6-7-12(16)11(8-9)13(20)18-19-14(21)17-10-4-2-1-3-5-10/h1-8H,(H,18,20)(H2,17,19,21)
InChIKeyOKOKOFVPDVBOKG-UHFFFAOYSA-N
MW384.69 g/mol
LogP3.73
Rot. Bonds2

About 1-[(5-bromo-2-chlorobenzoyl)amino]-3-phenylthiourea

1-[(5-bromo-2-chlorobenzoyl)amino]-3-phenylthiourea (PubChem CID 24819608) has the molecular formula C14H11BrClN3OS and a molecular weight of 384.69 g/mol. Its IUPAC name is 1-[(5-bromo-2-chlorobenzoyl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(5-bromo-2-chlorobenzoyl)amino]-3-phenylthiourea
PubChem CID24819608
Molecular FormulaC14H11BrClN3OS
Molecular Weight384.69 g/mol
Exact Mass382.95
IUPAC Name1-[(5-bromo-2-chlorobenzoyl)amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C14H11BrClN3OS/c15-9-6-7-12(16)11(8-9)13(20)18-19-14(21)17-10-4-2-1-3-5-10/h1-8H,(H,18,20)(H2,17,19,21)
InChIKeyOKOKOFVPDVBOKG-UHFFFAOYSA-N
XLogP3.73
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.69
LogP ≤ 53.73
H-Bond Donors ≤ 53
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-[(5-bromo-2-chlorobenzoyl)amino]-3-phenylthiourea 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-[(5-bromo-2-chlorobenzoyl)amino]-3-phenylthiourea?
The IUPAC name of 1-[(5-bromo-2-chlorobenzoyl)amino]-3-phenylthiourea (CID 24819608) is 1-[(5-bromo-2-chlorobenzoyl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(5-bromo-2-chlorobenzoyl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(5-bromo-2-chlorobenzoyl)amino]-3-phenylthiourea is O=C(NNC(=S)Nc1ccccc1)c1cc(Br)ccc1Cl.
What is the InChIKey of 1-[(5-bromo-2-chlorobenzoyl)amino]-3-phenylthiourea?
The InChIKey is OKOKOFVPDVBOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN3OS/c15-9-6-7-12(16)11(8-9)13(20)18-19-14(21)17-10-4-2-1-3-5-10/h1-8H,(H,18,20)(H2,17,19,21).
What are the key properties of 1-[(5-bromo-2-chlorobenzoyl)amino]-3-phenylthiourea?
1-[(5-bromo-2-chlorobenzoyl)amino]-3-phenylthiourea has a molecular weight of 384.69 g/mol, XLogP of 3.73, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-chlorobenzoyl)amino]-3-phenylthiourea is sourced from PubChem (CID 24819608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).