4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide

C15H14BrClN2S — CID 65499374

IUPAC4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide
SMILESCc1cc(Br)cc(C)c1Nc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C15H14BrClN2S/c1-8-5-10(16)6-9(2)14(8)19-11-3-4-12(15(18)20)13(17)7-11/h3-7,19H,1-2H3,(H2,18,20)
InChIKeyIFWKJOZCKGTGEZ-UHFFFAOYSA-N
MW369.72 g/mol
LogP5.10
Rot. Bonds3

About 4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide

4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide (PubChem CID 65499374) has the molecular formula C15H14BrClN2S and a molecular weight of 369.72 g/mol. Its IUPAC name is 4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide
PubChem CID65499374
Molecular FormulaC15H14BrClN2S
Molecular Weight369.72 g/mol
Exact Mass367.97
IUPAC Name4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide
SMILESCc1cc(Br)cc(C)c1Nc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C15H14BrClN2S/c1-8-5-10(16)6-9(2)14(8)19-11-3-4-12(15(18)20)13(17)7-11/h3-7,19H,1-2H3,(H2,18,20)
InChIKeyIFWKJOZCKGTGEZ-UHFFFAOYSA-N
XLogP5.10
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.72
LogP ≤ 55.10
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-bromoanilino)-2-chlorobenzenecarbothioamide
CID 62949118
2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
CID 62948950
2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide
CID 107277894
2-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 55152060
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide
CID 62948297
2-chloro-4-(3-iodoanilino)benzenecarbothioamide
CID 62948621
4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 63513763
2-chloro-4-(2-fluoroanilino)benzenecarbothioamide
CID 55152057
2-chloro-4-(2-methoxyanilino)benzenecarbothioamide
CID 55154327
2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide
CID 63519036
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide?
The IUPAC name of 4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide (CID 65499374) is 4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide?
The canonical SMILES for 4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide is Cc1cc(Br)cc(C)c1Nc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide?
The InChIKey is IFWKJOZCKGTGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2S/c1-8-5-10(16)6-9(2)14(8)19-11-3-4-12(15(18)20)13(17)7-11/h3-7,19H,1-2H3,(H2,18,20).
What are the key properties of 4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide?
4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide has a molecular weight of 369.72 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide is sourced from PubChem (CID 65499374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).