4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide

C14H12BrClN2S — CID 62948625

IUPAC4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide
SMILESCc1ccc(Br)cc1Nc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H12BrClN2S/c1-8-2-3-9(15)6-13(8)18-10-4-5-11(14(17)19)12(16)7-10/h2-7,18H,1H3,(H2,17,19)
InChIKeyUFNXBATYGCRQKW-UHFFFAOYSA-N
MW355.69 g/mol
LogP4.79
Rot. Bonds3

About 4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide

4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide (PubChem CID 62948625) has the molecular formula C14H12BrClN2S and a molecular weight of 355.69 g/mol. Its IUPAC name is 4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide
PubChem CID62948625
Molecular FormulaC14H12BrClN2S
Molecular Weight355.69 g/mol
Exact Mass353.96
IUPAC Name4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide
SMILESCc1ccc(Br)cc1Nc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H12BrClN2S/c1-8-2-3-9(15)6-13(8)18-10-4-5-11(14(17)19)12(16)7-10/h2-7,18H,1H3,(H2,17,19)
InChIKeyUFNXBATYGCRQKW-UHFFFAOYSA-N
XLogP4.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.69
LogP ≤ 54.79
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-(4-bromoanilino)-2-chlorobenzenecarbothioamide
CID 62949118
4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide
CID 65499374
2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
CID 62948950
4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 114902919
4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 63513763
4-bromo-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 114903509
2-chloro-4-(2-fluoroanilino)benzenecarbothioamide
CID 55152057
2-chloro-4-(2-methoxyanilino)benzenecarbothioamide
CID 55154327
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide
CID 62948297
2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide
CID 63519036
4-bromo-2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 114903440
[4-(2-amino-5-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 22480519

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide?
The IUPAC name of 4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide (CID 62948625) is 4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide?
The canonical SMILES for 4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide is Cc1ccc(Br)cc1Nc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide?
The InChIKey is UFNXBATYGCRQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2S/c1-8-2-3-9(15)6-13(8)18-10-4-5-11(14(17)19)12(16)7-10/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide?
4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide has a molecular weight of 355.69 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide is sourced from PubChem (CID 62948625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).