2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide

C13H17BrN2S — CID 114881958

IUPAC2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide
SMILESCN(c1cccc(Br)c1C(N)=S)C1CCCC1
InChIInChI=1S/C13H17BrN2S/c1-16(9-5-2-3-6-9)11-8-4-7-10(14)12(11)13(15)17/h4,7-9H,2-3,5-6H2,1H3,(H2,15,17)
InChIKeyHPQOKJXHTYYZLF-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.46
Rot. Bonds3

About 2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide

2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide (PubChem CID 114881958) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide
PubChem CID114881958
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide
SMILESCN(c1cccc(Br)c1C(N)=S)C1CCCC1
InChIInChI=1S/C13H17BrN2S/c1-16(9-5-2-3-6-9)11-8-4-7-10(14)12(11)13(15)17/h4,7-9H,2-3,5-6H2,1H3,(H2,15,17)
InChIKeyHPQOKJXHTYYZLF-UHFFFAOYSA-N
XLogP3.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.46
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-(aminomethyl)-3-bromo-N-cyclopentyl-N-methylaniline
CID 114879451
2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide
CID 55079558
3-bromo-2-(chloromethyl)-N-cyclobutyl-N-methylaniline
CID 131186381
2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide
CID 114882297
2-bromo-N'-hydroxy-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide
CID 114883244
2-bromo-6-(3-hydroxy-N-methylanilino)benzenecarbothioamide
CID 107735485
2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 114882234
2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide
CID 114882516
2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 114882394
2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 79519842
2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
CID 62496502
2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide
CID 114882090

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide (CID 114881958) is 2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide is CN(c1cccc(Br)c1C(N)=S)C1CCCC1.
What is the InChIKey of 2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide?
The InChIKey is HPQOKJXHTYYZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-16(9-5-2-3-6-9)11-8-4-7-10(14)12(11)13(15)17/h4,7-9H,2-3,5-6H2,1H3,(H2,15,17).
What are the key properties of 2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide?
2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide has a molecular weight of 313.26 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114881958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).