2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide

C13H17ClN2S — CID 63954578

IUPAC2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide
SMILESCCN(CC1CC1)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C13H17ClN2S/c1-2-16(8-9-3-4-9)10-5-6-11(13(15)17)12(14)7-10/h5-7,9H,2-4,8H2,1H3,(H2,15,17)
InChIKeyAWYNPEWYQSUVQE-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.21
Rot. Bonds5

About 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide

2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide (PubChem CID 63954578) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide
PubChem CID63954578
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide
SMILESCCN(CC1CC1)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C13H17ClN2S/c1-2-16(8-9-3-4-9)10-5-6-11(13(15)17)12(14)7-10/h5-7,9H,2-4,8H2,1H3,(H2,15,17)
InChIKeyAWYNPEWYQSUVQE-UHFFFAOYSA-N
XLogP3.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[cyclopropylmethyl(ethyl)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-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
CID 107398803
2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide
CID 63955794
2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide
CID 102993428
2-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017
4-(2-aminoethyl)-3-chloro-N-(cyclopropylmethyl)-N-ethylaniline
CID 114064874
4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
CID 107398830
3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide
CID 114288566
4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935357
4-[cyclopropylmethyl(ethyl)amino]-2-methylbenzoic acid
CID 63954988
2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide
CID 62947464
methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 62956800
4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide
CID 81276787

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide (CID 63954578) is 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide is CCN(CC1CC1)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide?
The InChIKey is AWYNPEWYQSUVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-2-16(8-9-3-4-9)10-5-6-11(13(15)17)12(14)7-10/h5-7,9H,2-4,8H2,1H3,(H2,15,17).
What are the key properties of 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide?
2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide has a molecular weight of 268.81 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-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 63954578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).