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

C14H19ClN2S — CID 107398803

IUPAC2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
SMILESCCN(CC1CCC1)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H19ClN2S/c1-2-17(9-10-4-3-5-10)11-6-7-12(14(16)18)13(15)8-11/h6-8,10H,2-5,9H2,1H3,(H2,16,18)
InChIKeyAOUNCNVNOVKDDH-UHFFFAOYSA-N
MW282.84 g/mol
LogP3.60
Rot. Bonds5

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

2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide (PubChem CID 107398803) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
PubChem CID107398803
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
SMILESCCN(CC1CCC1)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H19ClN2S/c1-2-17(9-10-4-3-5-10)11-6-7-12(14(16)18)13(15)8-11/h6-8,10H,2-5,9H2,1H3,(H2,16,18)
InChIKeyAOUNCNVNOVKDDH-UHFFFAOYSA-N
XLogP3.60
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 53.60
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-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide
CID 63954578
2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide
CID 63955794
4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
CID 107398830
4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935357
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]-3,5-difluorobenzenecarbothioamide
CID 107398799
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
2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide
CID 107277750
4-[cyclobutylmethyl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 107398948

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide (CID 107398803) is 2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide is CCN(CC1CCC1)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide?
The InChIKey is AOUNCNVNOVKDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-2-17(9-10-4-3-5-10)11-6-7-12(14(16)18)13(15)8-11/h6-8,10H,2-5,9H2,1H3,(H2,16,18).
What are the key properties of 2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide?
2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide has a molecular weight of 282.84 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107398803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).