1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea

C14H10BrClFN3OS — CID 9278661

IUPAC1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccc(F)cc1Br
InChIInChI=1S/C14H10BrClFN3OS/c15-12-7-9(17)3-6-11(12)13(21)19-20-14(22)18-10-4-1-8(16)2-5-10/h1-7H,(H,19,21)(H2,18,20,22)
InChIKeyNPWFSHLNEUFFMK-UHFFFAOYSA-N
MW402.68 g/mol
LogP3.87
Rot. Bonds2

About 1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea

1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea (PubChem CID 9278661) has the molecular formula C14H10BrClFN3OS and a molecular weight of 402.68 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea
PubChem CID9278661
Molecular FormulaC14H10BrClFN3OS
Molecular Weight402.68 g/mol
Exact Mass400.94
IUPAC Name1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccc(F)cc1Br
InChIInChI=1S/C14H10BrClFN3OS/c15-12-7-9(17)3-6-11(12)13(21)19-20-14(22)18-10-4-1-8(16)2-5-10/h1-7H,(H,19,21)(H2,18,20,22)
InChIKeyNPWFSHLNEUFFMK-UHFFFAOYSA-N
XLogP3.87
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.68
LogP ≤ 53.87
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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Related Compounds

1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9271852
1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea
CID 9096936
1-(4-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8669499
1-(4-chlorophenyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea
CID 998417
1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157687
2-bromo-N-(2,4-dichlorophenyl)-4-fluorobenzamide
CID 27666994
2-bromo-4-fluoro-N-phenylbenzamide
CID 17461201
2-bromo-N-(2,5-difluorophenyl)-4-fluorobenzamide
CID 24710516
2-bromo-4-fluoro-N-(4-formylphenyl)benzamide
CID 106912100
1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 9469163
2-bromo-N-(5-chloro-2-methylphenyl)-4-fluorobenzamide
CID 9192644
2-bromo-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 9191814

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea (CID 9278661) is 1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea is O=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccc(F)cc1Br.
What is the InChIKey of 1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea?
The InChIKey is NPWFSHLNEUFFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFN3OS/c15-12-7-9(17)3-6-11(12)13(21)19-20-14(22)18-10-4-1-8(16)2-5-10/h1-7H,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea?
1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea has a molecular weight of 402.68 g/mol, XLogP of 3.87, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 9278661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).