4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide

C12H16N2S — CID 24698734

IUPAC4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C12H16N2S/c13-12(15)11-5-3-10(4-6-11)9-14-7-1-2-8-14/h3-6H,1-2,7-9H2,(H2,13,15)
InChIKeyUVRZGOYNZNFPJB-UHFFFAOYSA-N
MW220.34 g/mol
LogP1.92
Rot. Bonds3

About 4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide

4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide (PubChem CID 24698734) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
PubChem CID24698734
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C12H16N2S/c13-12(15)11-5-3-10(4-6-11)9-14-7-1-2-8-14/h3-6H,1-2,7-9H2,(H2,13,15)
InChIKeyUVRZGOYNZNFPJB-UHFFFAOYSA-N
XLogP1.92
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 51.92
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-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 61434501
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 43246141
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 24701931
1-[(4-carbamothioylphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 103196061
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide
CID 43620397
4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 61227184
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide
CID 107455206
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
(4-fluorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724346
(E)-2-methyl-1-[4-(piperidin-1-ylmethyl)phenyl]but-1-en-1-amine
CID 165134866
4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 24703494

Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide?
The IUPAC name of 4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide (CID 24698734) is 4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide?
The canonical SMILES for 4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide is NC(=S)c1ccc(CN2CCCC2)cc1.
What is the InChIKey of 4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide?
The InChIKey is UVRZGOYNZNFPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c13-12(15)11-5-3-10(4-6-11)9-14-7-1-2-8-14/h3-6H,1-2,7-9H2,(H2,13,15).
What are the key properties of 4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide?
4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide has a molecular weight of 220.34 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide is sourced from PubChem (CID 24698734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).