3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide

C13H18N2S — CID 115662460

IUPAC3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide
SMILESCC1(C)CCN(C(=S)Nc2ccccc2)C1
InChIInChI=1S/C13H18N2S/c1-13(2)8-9-15(10-13)12(16)14-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,14,16)
InChIKeyWBEONBKWBNXJRK-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.12
Rot. Bonds1

About 3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide

3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide (PubChem CID 115662460) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide
PubChem CID115662460
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide
SMILESCC1(C)CCN(C(=S)Nc2ccccc2)C1
InChIInChI=1S/C13H18N2S/c1-13(2)8-9-15(10-13)12(16)14-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,14,16)
InChIKeyWBEONBKWBNXJRK-UHFFFAOYSA-N
XLogP3.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide
CID 2215176
4,4-dimethyl-N-phenylpiperidine-1-carboxamide
CID 110749467
N-phenylmorpholine-4-carbothioamide
CID 139054920
N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 115629749
(1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide
CID 99129498
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687
2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 111738976
(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499
N-cyclopropyl-3,3-dimethylpyrrolidine-1-carbothioamide
CID 115662451
3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide
CID 3003989
2-methyl-1-N,4-N-diphenylpiperazine-1,4-dicarbothioamide
CID 4085607
4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide
CID 45366684

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide?
The IUPAC name of 3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide (CID 115662460) is 3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide.
What is the SMILES notation for 3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide?
The canonical SMILES for 3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide is CC1(C)CCN(C(=S)Nc2ccccc2)C1.
What is the InChIKey of 3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide?
The InChIKey is WBEONBKWBNXJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-13(2)8-9-15(10-13)12(16)14-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,14,16).
What are the key properties of 3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide?
3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide has a molecular weight of 234.37 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 115662460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).