3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide

C12H16N2S — CID 24694260

IUPAC3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(CN2CCCC2)c1
InChIInChI=1S/C12H16N2S/c13-12(15)11-5-3-4-10(8-11)9-14-6-1-2-7-14/h3-5,8H,1-2,6-7,9H2,(H2,13,15)
InChIKeyBFAOYJRTRMOXFL-UHFFFAOYSA-N
MW220.34 g/mol
LogP1.92
Rot. Bonds3

About 3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide

3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide (PubChem CID 24694260) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
PubChem CID24694260
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(CN2CCCC2)c1
InChIInChI=1S/C12H16N2S/c13-12(15)11-5-3-4-10(8-11)9-14-6-1-2-7-14/h3-5,8H,1-2,6-7,9H2,(H2,13,15)
InChIKeyBFAOYJRTRMOXFL-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

1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
CID 24696058
3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 81096786
3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160651
3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 62941703
3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 43372945
3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 24695733
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24698734
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79932866
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 102743954
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 64696100

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide?
The IUPAC name of 3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide (CID 24694260) is 3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide.
What is the SMILES notation for 3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide?
The canonical SMILES for 3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide is NC(=S)c1cccc(CN2CCCC2)c1.
What is the InChIKey of 3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide?
The InChIKey is BFAOYJRTRMOXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c13-12(15)11-5-3-4-10(8-11)9-14-6-1-2-7-14/h3-5,8H,1-2,6-7,9H2,(H2,13,15).
What are the key properties of 3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide?
3-(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 3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide is sourced from PubChem (CID 24694260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).