2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide

C14H20N2S — CID 107108425

IUPAC2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N1CCC(C)(C)C1
InChIInChI=1S/C14H20N2S/c1-10-5-4-6-11(13(15)17)12(10)16-8-7-14(2,3)9-16/h4-6H,7-9H2,1-3H3,(H2,15,17)
InChIKeyYHGINGIVPXGSEO-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.87
Rot. Bonds2

About 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide

2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide (PubChem CID 107108425) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide
PubChem CID107108425
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N1CCC(C)(C)C1
InChIInChI=1S/C14H20N2S/c1-10-5-4-6-11(13(15)17)12(10)16-8-7-14(2,3)9-16/h4-6H,7-9H2,1-3H3,(H2,15,17)
InChIKeyYHGINGIVPXGSEO-UHFFFAOYSA-N
XLogP2.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide?
The IUPAC name of 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide (CID 107108425) is 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide is Cc1cccc(C(N)=S)c1N1CCC(C)(C)C1.
What is the InChIKey of 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide?
The InChIKey is YHGINGIVPXGSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-10-5-4-6-11(13(15)17)12(10)16-8-7-14(2,3)9-16/h4-6H,7-9H2,1-3H3,(H2,15,17).
What are the key properties of 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide?
2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide has a molecular weight of 248.39 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107108425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).