4-(3,4-dimethylpyrrolidine-1-carbonyl)benzenecarbothioamide

C14H18N2OS — CID 79038709

IUPAC4-(3,4-dimethylpyrrolidine-1-carbonyl)benzenecarbothioamide
SMILESCC1CN(C(=O)c2ccc(C(N)=S)cc2)CC1C
InChIInChI=1S/C14H18N2OS/c1-9-7-16(8-10(9)2)14(17)12-5-3-11(4-6-12)13(15)18/h3-6,9-10H,7-8H2,1-2H3,(H2,15,18)
InChIKeyIEGLCDIIXLWJFR-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.05
Rot. Bonds2

About 4-(3,4-dimethylpyrrolidine-1-carbonyl)benzenecarbothioamide

4-(3,4-dimethylpyrrolidine-1-carbonyl)benzenecarbothioamide (PubChem CID 79038709) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-(3,4-dimethylpyrrolidine-1-carbonyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3,4-dimethylpyrrolidine-1-carbonyl)benzenecarbothioamide
PubChem CID79038709
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name4-(3,4-dimethylpyrrolidine-1-carbonyl)benzenecarbothioamide
SMILESCC1CN(C(=O)c2ccc(C(N)=S)cc2)CC1C
InChIInChI=1S/C14H18N2OS/c1-9-7-16(8-10(9)2)14(17)12-5-3-11(4-6-12)13(15)18/h3-6,9-10H,7-8H2,1-2H3,(H2,15,18)
InChIKeyIEGLCDIIXLWJFR-UHFFFAOYSA-N
XLogP2.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxy-3-methylpiperidine-1-carbonyl)benzenecarbothioamide
CID 114678581
6-(3,4-dimethylpyrrolidine-1-carbonyl)pyridine-3-carbothioamide
CID 79181657
[4-(aminomethyl)phenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone;hydrochloride
CID 119328198
4-(azocane-1-carbonyl)benzenecarbothioamide
CID 28801480
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
(3-amino-4-methylpyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 103576119
1-(4-formylbenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 155260403
2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide
CID 82179234
(4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181385
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]urea
CID 42915501
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051084
4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051085

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylpyrrolidine-1-carbonyl)benzenecarbothioamide?
The IUPAC name of 4-(3,4-dimethylpyrrolidine-1-carbonyl)benzenecarbothioamide (CID 79038709) is 4-(3,4-dimethylpyrrolidine-1-carbonyl)benzenecarbothioamide.
What is the SMILES notation for 4-(3,4-dimethylpyrrolidine-1-carbonyl)benzenecarbothioamide?
The canonical SMILES for 4-(3,4-dimethylpyrrolidine-1-carbonyl)benzenecarbothioamide is CC1CN(C(=O)c2ccc(C(N)=S)cc2)CC1C.
What is the InChIKey of 4-(3,4-dimethylpyrrolidine-1-carbonyl)benzenecarbothioamide?
The InChIKey is IEGLCDIIXLWJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-9-7-16(8-10(9)2)14(17)12-5-3-11(4-6-12)13(15)18/h3-6,9-10H,7-8H2,1-2H3,(H2,15,18).
What are the key properties of 4-(3,4-dimethylpyrrolidine-1-carbonyl)benzenecarbothioamide?
4-(3,4-dimethylpyrrolidine-1-carbonyl)benzenecarbothioamide has a molecular weight of 262.38 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylpyrrolidine-1-carbonyl)benzenecarbothioamide is sourced from PubChem (CID 79038709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).