3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide

C12H16N2OS — CID 62941703

IUPAC3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CN2CCC(O)C2)c1
InChIInChI=1S/C12H16N2OS/c13-12(16)10-3-1-2-9(6-10)7-14-5-4-11(15)8-14/h1-3,6,11,15H,4-5,7-8H2,(H2,13,16)
InChIKeySXQAUQCZRWPNMS-UHFFFAOYSA-N
MW236.34 g/mol
LogP0.89
Rot. Bonds3

About 3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide

3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 62941703) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide
PubChem CID62941703
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CN2CCC(O)C2)c1
InChIInChI=1S/C12H16N2OS/c13-12(16)10-3-1-2-9(6-10)7-14-5-4-11(15)8-14/h1-3,6,11,15H,4-5,7-8H2,(H2,13,16)
InChIKeySXQAUQCZRWPNMS-UHFFFAOYSA-N
XLogP0.89
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 79174621
3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 64599126
1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
CID 24696058
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 43372945
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79932866
4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481915
4-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 61434501
3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 81096786
3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160651
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
3-[(3-aminopyrrolidin-1-yl)methyl]benzamide;hydrochloride
CID 119917602

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide (CID 62941703) is 3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide is NC(=S)c1cccc(CN2CCC(O)C2)c1.
What is the InChIKey of 3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is SXQAUQCZRWPNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c13-12(16)10-3-1-2-9(6-10)7-14-5-4-11(15)8-14/h1-3,6,11,15H,4-5,7-8H2,(H2,13,16).
What are the key properties of 3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide?
3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 236.34 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 62941703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).