2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide

C15H15BrN2S — CID 114882297

IUPAC2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide
SMILESCc1ccccc1N(C)c1cccc(Br)c1C(N)=S
InChIInChI=1S/C15H15BrN2S/c1-10-6-3-4-8-12(10)18(2)13-9-5-7-11(16)14(13)15(17)19/h3-9H,1-2H3,(H2,17,19)
InChIKeyBSKCCXHZTMANIK-UHFFFAOYSA-N
MW335.27 g/mol
LogP4.16
Rot. Bonds3

About 2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide

2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide (PubChem CID 114882297) has the molecular formula C15H15BrN2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide
PubChem CID114882297
Molecular FormulaC15H15BrN2S
Molecular Weight335.27 g/mol
Exact Mass334.01
IUPAC Name2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide
SMILESCc1ccccc1N(C)c1cccc(Br)c1C(N)=S
InChIInChI=1S/C15H15BrN2S/c1-10-6-3-4-8-12(10)18(2)13-9-5-7-11(16)14(13)15(17)19/h3-9H,1-2H3,(H2,17,19)
InChIKeyBSKCCXHZTMANIK-UHFFFAOYSA-N
XLogP4.16
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 54.16
H-Bond Donors ≤ 51
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-(3-hydroxy-N-methylanilino)benzenecarbothioamide
CID 107735485
2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 114881958
2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114882056
2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114882370
2-bromo-6-[methyl(pyridin-2-ylmethyl)amino]benzenecarbothioamide
CID 114882000
2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 114881999
2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 114882059
2-bromo-6-methoxybenzenecarbothioamide
CID 114882804
2-chloro-6-(N,2-dimethylanilino)benzenecarboximidamide
CID 62496666
2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide
CID 114882516
2-bromo-6-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114882184
2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 114882394

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide (CID 114882297) is 2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide is Cc1ccccc1N(C)c1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide?
The InChIKey is BSKCCXHZTMANIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S/c1-10-6-3-4-8-12(10)18(2)13-9-5-7-11(16)14(13)15(17)19/h3-9H,1-2H3,(H2,17,19).
What are the key properties of 2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide?
2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide has a molecular weight of 335.27 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide is sourced from PubChem (CID 114882297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).