4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide

C13H18N2OS — CID 114481915

IUPAC4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN1CCC(O)C1
InChIInChI=1S/C13H18N2OS/c1-9-6-10(13(14)17)2-3-11(9)7-15-5-4-12(16)8-15/h2-3,6,12,16H,4-5,7-8H2,1H3,(H2,14,17)
InChIKeyXHHKELOEKQEAMI-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.20
Rot. Bonds3

About 4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide

4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide (PubChem CID 114481915) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
PubChem CID114481915
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN1CCC(O)C1
InChIInChI=1S/C13H18N2OS/c1-9-6-10(13(14)17)2-3-11(9)7-15-5-4-12(16)8-15/h2-3,6,12,16H,4-5,7-8H2,1H3,(H2,14,17)
InChIKeyXHHKELOEKQEAMI-UHFFFAOYSA-N
XLogP1.20
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.20
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

1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide
CID 114481694
4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481917
4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481702
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide
CID 106586961
3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 114481685
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide
CID 114482010
3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 62941703
4-[(3,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483636
1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 24904964
3-fluoro-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 79031716
1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 114481717
4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 114678673

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide (CID 114481915) is 4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1CN1CCC(O)C1.
What is the InChIKey of 4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide?
The InChIKey is XHHKELOEKQEAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9-6-10(13(14)17)2-3-11(9)7-15-5-4-12(16)8-15/h2-3,6,12,16H,4-5,7-8H2,1H3,(H2,14,17).
What are the key properties of 4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide?
4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide has a molecular weight of 250.37 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114481915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).