2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide

C14H12BrClN2S — CID 63519036

IUPAC2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide
SMILESCc1cc(Nc2cc(Cl)ccc2C(N)=S)ccc1Br
InChIInChI=1S/C14H12BrClN2S/c1-8-6-10(3-5-12(8)15)18-13-7-9(16)2-4-11(13)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeySUZCRZWZLLTKHC-UHFFFAOYSA-N
MW355.69 g/mol
LogP4.79
Rot. Bonds3

About 2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide

2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide (PubChem CID 63519036) has the molecular formula C14H12BrClN2S and a molecular weight of 355.69 g/mol. Its IUPAC name is 2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide
PubChem CID63519036
Molecular FormulaC14H12BrClN2S
Molecular Weight355.69 g/mol
Exact Mass353.96
IUPAC Name2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide
SMILESCc1cc(Nc2cc(Cl)ccc2C(N)=S)ccc1Br
InChIInChI=1S/C14H12BrClN2S/c1-8-6-10(3-5-12(8)15)18-13-7-9(16)2-4-11(13)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeySUZCRZWZLLTKHC-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-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 63513763
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide
CID 55222534
2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide
CID 104723833
4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 79050119
4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727270
2-(4-bromo-3-methylanilino)-6-methylpyridine-3-carbothioamide
CID 55225372
4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63519560
4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide
CID 63518182
2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide
CID 82867658
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide
CID 62948625

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide?
The IUPAC name of 2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide (CID 63519036) is 2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide is Cc1cc(Nc2cc(Cl)ccc2C(N)=S)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide?
The InChIKey is SUZCRZWZLLTKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2S/c1-8-6-10(3-5-12(8)15)18-13-7-9(16)2-4-11(13)14(17)19/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide?
2-(4-bromo-3-methylanilino)-4-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 2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 63519036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).