4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide

C13H18N2S — CID 61227184

IUPAC4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1CCN(Cc2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C13H18N2S/c1-10-6-7-15(8-10)9-11-2-4-12(5-3-11)13(14)16/h2-5,10H,6-9H2,1H3,(H2,14,16)
InChIKeyOFFGWNKKIQKNPI-UHFFFAOYSA-N
MW234.37 g/mol
LogP2.16
Rot. Bonds3

About 4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide

4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 61227184) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide
PubChem CID61227184
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1CCN(Cc2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C13H18N2S/c1-10-6-7-15(8-10)9-11-2-4-12(5-3-11)13(14)16/h2-5,10H,6-9H2,1H3,(H2,14,16)
InChIKeyOFFGWNKKIQKNPI-UHFFFAOYSA-N
XLogP2.16
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 52.16
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-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide
CID 43620397
4-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 61434501
4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 24703494
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 43246141
4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 63169493
4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24698734
4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 61224659
1-[(4-carbamothioylphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 103196061
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
4-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine
CID 53443850
1-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]ethanone
CID 142372799
4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide
CID 81096048

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide (CID 61227184) is 4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide is CC1CCN(Cc2ccc(C(N)=S)cc2)C1.
What is the InChIKey of 4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is OFFGWNKKIQKNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-10-6-7-15(8-10)9-11-2-4-12(5-3-11)13(14)16/h2-5,10H,6-9H2,1H3,(H2,14,16).
What are the key properties of 4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 234.37 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 61227184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).