5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide

C14H8BrCl2IN2OS — CID 3888641

IUPAC5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(I)cc1Cl)c1cc(Br)ccc1Cl
InChIInChI=1S/C14H8BrCl2IN2OS/c15-7-1-3-10(16)9(5-7)13(21)20-14(22)19-12-4-2-8(18)6-11(12)17/h1-6H,(H2,19,20,21,22)
InChIKeyRSKPBQNDBBOEQQ-UHFFFAOYSA-N
MW530.01 g/mol
LogP5.49
Rot. Bonds2

About 5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide

5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide (PubChem CID 3888641) has the molecular formula C14H8BrCl2IN2OS and a molecular weight of 530.01 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
PubChem CID3888641
Molecular FormulaC14H8BrCl2IN2OS
Molecular Weight530.01 g/mol
Exact Mass527.80
IUPAC Name5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(I)cc1Cl)c1cc(Br)ccc1Cl
InChIInChI=1S/C14H8BrCl2IN2OS/c15-7-1-3-10(16)9(5-7)13(21)20-14(22)19-12-4-2-8(18)6-11(12)17/h1-6H,(H2,19,20,21,22)
InChIKeyRSKPBQNDBBOEQQ-UHFFFAOYSA-N
XLogP5.49
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.01
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 1018720
5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3506644
2-chloro-N-[(2,4-dichlorophenyl)carbamothioyl]-5-iodobenzamide
CID 2202064
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide
CID 17115477
2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 1048232
2,5-dichloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 4593422
N-[(2-chloro-4-iodophenyl)carbamothioyl]thiophene-2-carboxamide
CID 1347270
4-bromo-N-(2-chloro-4-iodophenyl)benzamide
CID 47183104
5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 3348491
4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide
CID 4673863
4-bromo-N-(2-chloro-4-iodophenyl)-2-methylbenzamide
CID 107606789
N-[(2-carbamoylphenyl)carbamothioyl]-2-chloro-5-iodobenzamide
CID 1305548

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide (CID 3888641) is 5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(I)cc1Cl)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide?
The InChIKey is RSKPBQNDBBOEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl2IN2OS/c15-7-1-3-10(16)9(5-7)13(21)20-14(22)19-12-4-2-8(18)6-11(12)17/h1-6H,(H2,19,20,21,22).
What are the key properties of 5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide?
5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide has a molecular weight of 530.01 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 3888641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).