4-(4-bromoanilino)-2-chlorobenzenecarbothioamide

C13H10BrClN2S — CID 62949118

IUPAC4-(4-bromoanilino)-2-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C13H10BrClN2S/c14-8-1-3-9(4-2-8)17-10-5-6-11(13(16)18)12(15)7-10/h1-7,17H,(H2,16,18)
InChIKeyOJGMKKAEMUTLJA-UHFFFAOYSA-N
MW341.66 g/mol
LogP4.48
Rot. Bonds3

About 4-(4-bromoanilino)-2-chlorobenzenecarbothioamide

4-(4-bromoanilino)-2-chlorobenzenecarbothioamide (PubChem CID 62949118) has the molecular formula C13H10BrClN2S and a molecular weight of 341.66 g/mol. Its IUPAC name is 4-(4-bromoanilino)-2-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(4-bromoanilino)-2-chlorobenzenecarbothioamide
PubChem CID62949118
Molecular FormulaC13H10BrClN2S
Molecular Weight341.66 g/mol
Exact Mass339.94
IUPAC Name4-(4-bromoanilino)-2-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C13H10BrClN2S/c14-8-1-3-9(4-2-8)17-10-5-6-11(13(16)18)12(15)7-10/h1-7,17H,(H2,16,18)
InChIKeyOJGMKKAEMUTLJA-UHFFFAOYSA-N
XLogP4.48
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.66
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide
CID 62948625
4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide
CID 65499374
2-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 55152060
2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
CID 62948950
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide
CID 62948297
2-chloro-4-(3-iodoanilino)benzenecarbothioamide
CID 62948621
2-chloro-4-(2-fluoroanilino)benzenecarbothioamide
CID 55152057
4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 114902919
2-amino-5-(4-bromoanilino)benzamide
CID 61306724
4-(3-bromo-4-carbamoylanilino)-2-chlorobenzoic acid
CID 107275398
2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide
CID 107277894
2-chloro-4-(2-methoxyanilino)benzenecarbothioamide
CID 55154327

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromoanilino)-2-chlorobenzenecarbothioamide?
The IUPAC name of 4-(4-bromoanilino)-2-chlorobenzenecarbothioamide (CID 62949118) is 4-(4-bromoanilino)-2-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-(4-bromoanilino)-2-chlorobenzenecarbothioamide?
The canonical SMILES for 4-(4-bromoanilino)-2-chlorobenzenecarbothioamide is NC(=S)c1ccc(Nc2ccc(Br)cc2)cc1Cl.
What is the InChIKey of 4-(4-bromoanilino)-2-chlorobenzenecarbothioamide?
The InChIKey is OJGMKKAEMUTLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2S/c14-8-1-3-9(4-2-8)17-10-5-6-11(13(16)18)12(15)7-10/h1-7,17H,(H2,16,18).
What are the key properties of 4-(4-bromoanilino)-2-chlorobenzenecarbothioamide?
4-(4-bromoanilino)-2-chlorobenzenecarbothioamide has a molecular weight of 341.66 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromoanilino)-2-chlorobenzenecarbothioamide is sourced from PubChem (CID 62949118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).