2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide

C12H17ClN2S — CID 62500759

IUPAC2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide
SMILESCCCCN(C)c1cccc(Cl)c1C(N)=S
InChIInChI=1S/C12H17ClN2S/c1-3-4-8-15(2)10-7-5-6-9(13)11(10)12(14)16/h5-7H,3-4,8H2,1-2H3,(H2,14,16)
InChIKeyCZLUFEAPOPYEEA-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.21
Rot. Bonds5

About 2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide

2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide (PubChem CID 62500759) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide
PubChem CID62500759
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide
SMILESCCCCN(C)c1cccc(Cl)c1C(N)=S
InChIInChI=1S/C12H17ClN2S/c1-3-4-8-15(2)10-7-5-6-9(13)11(10)12(14)16/h5-7H,3-4,8H2,1-2H3,(H2,14,16)
InChIKeyCZLUFEAPOPYEEA-UHFFFAOYSA-N
XLogP3.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.21
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(ethyl)amino]-6-chlorobenzenecarbothioamide
CID 62500932
2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62495818
2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62501954
2-chloro-6-[cyclopropyl(propyl)amino]benzenecarbothioamide
CID 62502761
4-(2-carbamoyl-3-chloro-N-methylanilino)butanoic acid
CID 62502073
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-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide
CID 62496849
2-chloro-6-[methyl(3-methylbutan-2-yl)amino]benzenecarbothioamide
CID 62503125
2-[butyl(methyl)amino]-6-chlorobenzonitrile
CID 60678513
2-chloro-6-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107200184

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide?
The IUPAC name of 2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide (CID 62500759) is 2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide?
The canonical SMILES for 2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide is CCCCN(C)c1cccc(Cl)c1C(N)=S.
What is the InChIKey of 2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide?
The InChIKey is CZLUFEAPOPYEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-3-4-8-15(2)10-7-5-6-9(13)11(10)12(14)16/h5-7H,3-4,8H2,1-2H3,(H2,14,16).
What are the key properties of 2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide?
2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide has a molecular weight of 256.80 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide is sourced from PubChem (CID 62500759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).