4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide

C14H20N2S — CID 81275990

IUPAC4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide
SMILESCCC1CCCN1c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C14H20N2S/c1-3-11-5-4-8-16(11)12-6-7-13(14(15)17)10(2)9-12/h6-7,9,11H,3-5,8H2,1-2H3,(H2,15,17)
InChIKeyYFNUKLLLOCXMJL-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.01
Rot. Bonds3

About 4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide

4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide (PubChem CID 81275990) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide
PubChem CID81275990
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide
SMILESCCC1CCCN1c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C14H20N2S/c1-3-11-5-4-8-16(11)12-6-7-13(14(15)17)10(2)9-12/h6-7,9,11H,3-5,8H2,1-2H3,(H2,15,17)
InChIKeyYFNUKLLLOCXMJL-UHFFFAOYSA-N
XLogP3.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide 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-(2-ethylpiperidin-1-yl)benzenecarbothioamide
CID 62946953
4-(2-ethylpyrrolidin-1-yl)-2-methylaniline
CID 60974665
4-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylbenzamide
CID 113284599
[4-(2-ethylpyrrolidin-1-yl)-2-methylphenyl]methanol
CID 62134365
4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide
CID 83227296
4-(2-ethylazepan-1-yl)-2-methylaniline
CID 104688805
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide
CID 115368282
4-(2-ethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 54883042
[4-(2-ethylazepan-1-yl)-2-methylphenyl]methanamine
CID 104688921
N-[[4-(2-ethylazepan-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 104690769
2-bromo-4-(2-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 107278551
4-(2-ethylpyrrolidin-1-yl)aniline
CID 60973731

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide (CID 81275990) is 4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide is CCC1CCCN1c1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide?
The InChIKey is YFNUKLLLOCXMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-3-11-5-4-8-16(11)12-6-7-13(14(15)17)10(2)9-12/h6-7,9,11H,3-5,8H2,1-2H3,(H2,15,17).
What are the key properties of 4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide?
4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide has a molecular weight of 248.39 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81275990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).