1-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)thiourea

C14H11BrClN3OS — CID 24818525

IUPAC1-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccccc1Cl)c1ccccc1Br
InChIInChI=1S/C14H11BrClN3OS/c15-10-6-2-1-5-9(10)13(20)18-19-14(21)17-12-8-4-3-7-11(12)16/h1-8H,(H,18,20)(H2,17,19,21)
InChIKeyCKJGCPSBPDIRJK-UHFFFAOYSA-N
MW384.69 g/mol
LogP3.73
Rot. Bonds2

About 1-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)thiourea

1-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)thiourea (PubChem CID 24818525) has the molecular formula C14H11BrClN3OS and a molecular weight of 384.69 g/mol. Its IUPAC name is 1-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)thiourea
PubChem CID24818525
Molecular FormulaC14H11BrClN3OS
Molecular Weight384.69 g/mol
Exact Mass382.95
IUPAC Name1-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccccc1Cl)c1ccccc1Br
InChIInChI=1S/C14H11BrClN3OS/c15-10-6-2-1-5-9(10)13(20)18-19-14(21)17-12-8-4-3-7-11(12)16/h1-8H,(H,18,20)(H2,17,19,21)
InChIKeyCKJGCPSBPDIRJK-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)thiourea?
The IUPAC name of 1-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)thiourea (CID 24818525) is 1-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)thiourea.
What is the SMILES notation for 1-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)thiourea?
The canonical SMILES for 1-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)thiourea is O=C(NNC(=S)Nc1ccccc1Cl)c1ccccc1Br.
What is the InChIKey of 1-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)thiourea?
The InChIKey is CKJGCPSBPDIRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN3OS/c15-10-6-2-1-5-9(10)13(20)18-19-14(21)17-12-8-4-3-7-11(12)16/h1-8H,(H,18,20)(H2,17,19,21).
What are the key properties of 1-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)thiourea?
1-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)thiourea 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-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)thiourea is sourced from PubChem (CID 24818525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).