2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide

C13H19ClN2S — CID 62495818

IUPAC2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide
SMILESCC(C)CCN(C)c1cccc(Cl)c1C(N)=S
InChIInChI=1S/C13H19ClN2S/c1-9(2)7-8-16(3)11-6-4-5-10(14)12(11)13(15)17/h4-6,9H,7-8H2,1-3H3,(H2,15,17)
InChIKeyQBKWXPVIFMKGAG-UHFFFAOYSA-N
MW270.83 g/mol
LogP3.46
Rot. Bonds5

About 2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide

2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide (PubChem CID 62495818) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is 2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide
PubChem CID62495818
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide
SMILESCC(C)CCN(C)c1cccc(Cl)c1C(N)=S
InChIInChI=1S/C13H19ClN2S/c1-9(2)7-8-16(3)11-6-4-5-10(14)12(11)13(15)17/h4-6,9H,7-8H2,1-3H3,(H2,15,17)
InChIKeyQBKWXPVIFMKGAG-UHFFFAOYSA-N
XLogP3.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
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-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide
CID 62500759
2-chloro-6-[methyl(3-methylbutan-2-yl)amino]benzenecarbothioamide
CID 62503125
2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62501954
5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62494542
2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carbothioamide
CID 81054614
2-chloro-6-[methyl(pyridin-2-ylmethyl)amino]benzenecarbothioamide
CID 62502960
2-[bis(2-methoxyethyl)amino]-6-chlorobenzenecarbothioamide
CID 62496660
2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
CID 62497693
2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide
CID 62496690
2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide
CID 62500932
2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62949131
2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
CID 62496502

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide (CID 62495818) is 2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide is CC(C)CCN(C)c1cccc(Cl)c1C(N)=S.
What is the InChIKey of 2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide?
The InChIKey is QBKWXPVIFMKGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S/c1-9(2)7-8-16(3)11-6-4-5-10(14)12(11)13(15)17/h4-6,9H,7-8H2,1-3H3,(H2,15,17).
What are the key properties of 2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide?
2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide has a molecular weight of 270.83 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide is sourced from PubChem (CID 62495818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).