2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide

C14H12BrClN2S — CID 114882522

IUPAC2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide
SMILESCc1cccc(Cl)c1Nc1cccc(Br)c1C(N)=S
InChIInChI=1S/C14H12BrClN2S/c1-8-4-2-6-10(16)13(8)18-11-7-3-5-9(15)12(11)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyIZPLOELPDGWGFW-UHFFFAOYSA-N
MW355.69 g/mol
LogP4.79
Rot. Bonds3

About 2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide

2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide (PubChem CID 114882522) has the molecular formula C14H12BrClN2S and a molecular weight of 355.69 g/mol. Its IUPAC name is 2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide
PubChem CID114882522
Molecular FormulaC14H12BrClN2S
Molecular Weight355.69 g/mol
Exact Mass353.96
IUPAC Name2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide
SMILESCc1cccc(Cl)c1Nc1cccc(Br)c1C(N)=S
InChIInChI=1S/C14H12BrClN2S/c1-8-4-2-6-10(16)13(8)18-11-7-3-5-9(15)12(11)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyIZPLOELPDGWGFW-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

2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide
CID 114881787
2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide
CID 114881922
2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 107574800
2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide
CID 107107691
2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114881877
2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide
CID 103292612
2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 62501590
2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide
CID 103414359
2-N-(3-bromo-2-methylphenyl)-3-methylbenzene-1,2-diamine
CID 107633682
2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide
CID 114882260
2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114881816

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide (CID 114882522) is 2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide is Cc1cccc(Cl)c1Nc1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide?
The InChIKey is IZPLOELPDGWGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2S/c1-8-4-2-6-10(16)13(8)18-11-7-3-5-9(15)12(11)14(17)19/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide?
2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide 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-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 114882522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).