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

C13H19ClN2S — CID 62500932

IUPAC2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide
SMILESCCCCN(CC)c1cccc(Cl)c1C(N)=S
InChIInChI=1S/C13H19ClN2S/c1-3-5-9-16(4-2)11-8-6-7-10(14)12(11)13(15)17/h6-8H,3-5,9H2,1-2H3,(H2,15,17)
InChIKeyNCXHSFZOQNZDMG-UHFFFAOYSA-N
MW270.83 g/mol
LogP3.60
Rot. Bonds6

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

2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide (PubChem CID 62500932) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is 2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide
PubChem CID62500932
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide
SMILESCCCCN(CC)c1cccc(Cl)c1C(N)=S
InChIInChI=1S/C13H19ClN2S/c1-3-5-9-16(4-2)11-8-6-7-10(14)12(11)13(15)17/h6-8H,3-5,9H2,1-2H3,(H2,15,17)
InChIKeyNCXHSFZOQNZDMG-UHFFFAOYSA-N
XLogP3.60
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide
CID 62500759
ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate
CID 62496013
2-[bis(2-methoxyethyl)amino]-6-chlorobenzenecarbothioamide
CID 62496660
2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide
CID 62496849
2-chloro-6-[cyclopropyl(propyl)amino]benzenecarbothioamide
CID 62502761
2-chloro-6-(diethylamino)benzenecarboximidamide
CID 62502596
2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
CID 62497693
2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62495818
2-(2-carbamoyl-3-chloro-N-ethylanilino)acetic acid
CID 55079550
3-[butyl(ethyl)amino]-2-methylphenol
CID 57208066
2-chloro-6-(N-ethyl-5-hydroxy-2-methylanilino)benzenecarbothioamide
CID 107735439
2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide
CID 62496690

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide?
The IUPAC name of 2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide (CID 62500932) is 2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide?
The canonical SMILES for 2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide is CCCCN(CC)c1cccc(Cl)c1C(N)=S.
What is the InChIKey of 2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide?
The InChIKey is NCXHSFZOQNZDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S/c1-3-5-9-16(4-2)11-8-6-7-10(14)12(11)13(15)17/h6-8H,3-5,9H2,1-2H3,(H2,15,17).
What are the key properties of 2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide?
2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide has a molecular weight of 270.83 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide is sourced from PubChem (CID 62500932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).