2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide

C13H19ClN2S — CID 62949131

IUPAC2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
SMILESCC(C)CCN(C)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C13H19ClN2S/c1-9(2)6-7-16(3)10-4-5-11(13(15)17)12(14)8-10/h4-5,8-9H,6-7H2,1-3H3,(H2,15,17)
InChIKeyCLWQCQIULQHFBJ-UHFFFAOYSA-N
MW270.83 g/mol
LogP3.46
Rot. Bonds5

About 2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide

2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide (PubChem CID 62949131) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is 2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
PubChem CID62949131
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
SMILESCC(C)CCN(C)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C13H19ClN2S/c1-9(2)6-7-16(3)10-4-5-11(13(15)17)12(14)8-10/h4-5,8-9H,6-7H2,1-3H3,(H2,15,17)
InChIKeyCLWQCQIULQHFBJ-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'}

Analyze 2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide 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-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide
CID 62947113
2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide
CID 55142433
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 62948804
5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62494542
2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948121
2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide
CID 113499629
2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948291
2-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017
2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107479829
4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide
CID 62947608
2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide
CID 55154521
2-chloro-N'-hydroxy-4-[2-hydroxypropyl(methyl)amino]benzenecarboximidamide
CID 55152824

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide (CID 62949131) is 2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide is CC(C)CCN(C)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide?
The InChIKey is CLWQCQIULQHFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S/c1-9(2)6-7-16(3)10-4-5-11(13(15)17)12(14)8-10/h4-5,8-9H,6-7H2,1-3H3,(H2,15,17).
What are the key properties of 2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide?
2-chloro-4-[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-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide is sourced from PubChem (CID 62949131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).