3-(3-methylphenyl)pyrrolidine-1-carbothioamide

C12H16N2S — CID 134367760

IUPAC3-(3-methylphenyl)pyrrolidine-1-carbothioamide
SMILESCc1cccc(C2CCN(C(N)=S)C2)c1
InChIInChI=1S/C12H16N2S/c1-9-3-2-4-10(7-9)11-5-6-14(8-11)12(13)15/h2-4,7,11H,5-6,8H2,1H3,(H2,13,15)
InChIKeyXCRSLFYWZKXKBD-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.03
Rot. Bonds1

About 3-(3-methylphenyl)pyrrolidine-1-carbothioamide

3-(3-methylphenyl)pyrrolidine-1-carbothioamide (PubChem CID 134367760) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-(3-methylphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name3-(3-methylphenyl)pyrrolidine-1-carbothioamide
PubChem CID134367760
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name3-(3-methylphenyl)pyrrolidine-1-carbothioamide
SMILESCc1cccc(C2CCN(C(N)=S)C2)c1
InChIInChI=1S/C12H16N2S/c1-9-3-2-4-10(7-9)11-5-6-14(8-11)12(13)15/h2-4,7,11H,5-6,8H2,1H3,(H2,13,15)
InChIKeyXCRSLFYWZKXKBD-UHFFFAOYSA-N
XLogP2.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(3-methylphenyl)pyrrolidine-1-carbothioamide 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

cyclopropyl-[4-[(3R)-3-(3-methylphenyl)piperidine-1-carbonyl]piperidin-1-yl]methanone
CID 97138893
[2-[(3R)-3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]urea
CID 99971911
1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone
CID 176578246
2-methyl-1-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-2-amine;hydrochloride
CID 120851281
1-tert-butyl-4-(3-methylphenyl)piperidine
CID 158482737
(3S)-3-(furan-2-yl)pyrrolidine-1-carbothioamide
CID 134368012
[3-(3-methylphenyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 70706897
N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5192797
(3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide
CID 134367750
2-methyl-6-[(3S)-3-(3-methylphenyl)piperidine-1-carbonyl]pyran-4-one
CID 99994685
cyclopentyl-[3-(3-methylphenyl)-5-(morpholine-4-carbonyl)piperidin-1-yl]methanone
CID 42865360
1-[3-(3-methylphenyl)piperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 70772514

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of 3-(3-methylphenyl)pyrrolidine-1-carbothioamide (CID 134367760) is 3-(3-methylphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for 3-(3-methylphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for 3-(3-methylphenyl)pyrrolidine-1-carbothioamide is Cc1cccc(C2CCN(C(N)=S)C2)c1.
What is the InChIKey of 3-(3-methylphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is XCRSLFYWZKXKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-9-3-2-4-10(7-9)11-5-6-14(8-11)12(13)15/h2-4,7,11H,5-6,8H2,1H3,(H2,13,15).
What are the key properties of 3-(3-methylphenyl)pyrrolidine-1-carbothioamide?
3-(3-methylphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 220.34 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 134367760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).