2-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarbothioamide

C13H18N2OS — CID 112625505

IUPAC2-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(N2CCC(CO)C2)c1
InChIInChI=1S/C13H18N2OS/c1-9-2-3-11(13(14)17)12(6-9)15-5-4-10(7-15)8-16/h2-3,6,10,16H,4-5,7-8H2,1H3,(H2,14,17)
InChIKeyRVVZUNSXEFVBIY-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.45
Rot. Bonds3

About 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarbothioamide

2-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarbothioamide (PubChem CID 112625505) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarbothioamide
PubChem CID112625505
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(N2CCC(CO)C2)c1
InChIInChI=1S/C13H18N2OS/c1-9-2-3-11(13(14)17)12(6-9)15-5-4-10(7-15)8-16/h2-3,6,10,16H,4-5,7-8H2,1H3,(H2,14,17)
InChIKeyRVVZUNSXEFVBIY-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarbothioamide?
The IUPAC name of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarbothioamide (CID 112625505) is 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)c(N2CCC(CO)C2)c1.
What is the InChIKey of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarbothioamide?
The InChIKey is RVVZUNSXEFVBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9-2-3-11(13(14)17)12(6-9)15-5-4-10(7-15)8-16/h2-3,6,10,16H,4-5,7-8H2,1H3,(H2,14,17).
What are the key properties of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarbothioamide?
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarbothioamide has a molecular weight of 250.37 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarbothioamide is sourced from PubChem (CID 112625505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).