4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide

C14H20N2S — CID 107398830

IUPAC4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
SMILESCCN(CC1CCC1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H20N2S/c1-2-16(10-11-4-3-5-11)13-8-6-12(7-9-13)14(15)17/h6-9,11H,2-5,10H2,1H3,(H2,15,17)
InChIKeyVOXSUJPFMUJVQF-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.95
Rot. Bonds5

About 4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide

4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide (PubChem CID 107398830) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
PubChem CID107398830
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
SMILESCCN(CC1CCC1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H20N2S/c1-2-16(10-11-4-3-5-11)13-8-6-12(7-9-13)14(15)17/h6-9,11H,2-5,10H2,1H3,(H2,15,17)
InChIKeyVOXSUJPFMUJVQF-UHFFFAOYSA-N
XLogP2.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[cyclobutylmethyl(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

4-[cyclobutylmethyl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 107398948
2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
CID 107398803
4-[cyclobutylmethyl(ethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 107398799
2-[cyclobutylmethyl(ethyl)amino]-6-methylpyridine-4-carbothioamide
CID 107398831
2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide
CID 63954578
4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935357
N-(cyclobutylmethyl)-4-[(cyclopropylamino)methyl]-N-ethylaniline
CID 107399942
4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide
CID 81276787
2-[cyclobutylmethyl(ethyl)amino]-6-methylpyrimidine-4-carbothioamide
CID 107548268
1-[4-[cyclopropylmethyl(ethyl)amino]phenyl]ethanol
CID 63956428
2-(4-carbamothioylphenyl)-N-(cyclopropylmethyl)-N-ethylacetamide
CID 63956825
N-(4-carbamothioylphenyl)-2-cyclohexyl-N-methylacetamide
CID 62970842

Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide?
The IUPAC name of 4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide (CID 107398830) is 4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide is CCN(CC1CCC1)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide?
The InChIKey is VOXSUJPFMUJVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-2-16(10-11-4-3-5-11)13-8-6-12(7-9-13)14(15)17/h6-9,11H,2-5,10H2,1H3,(H2,15,17).
What are the key properties of 4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide?
4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide has a molecular weight of 248.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107398830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).