1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide

C14H19N3OS — CID 114481717

IUPAC1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(N)=S)ccc1CN1CCCC1C(N)=O
InChIInChI=1S/C14H19N3OS/c1-9-7-10(14(16)19)4-5-11(9)8-17-6-2-3-12(17)13(15)18/h4-5,7,12H,2-3,6,8H2,1H3,(H2,15,18)(H2,16,19)
InChIKeyLUVKWEYEOKCCAG-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.08
Rot. Bonds4

About 1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide

1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 114481717) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID114481717
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(N)=S)ccc1CN1CCCC1C(N)=O
InChIInChI=1S/C14H19N3OS/c1-9-7-10(14(16)19)4-5-11(9)8-17-6-2-3-12(17)13(15)18/h4-5,7,12H,2-3,6,8H2,1H3,(H2,15,18)(H2,16,19)
InChIKeyLUVKWEYEOKCCAG-UHFFFAOYSA-N
XLogP1.08
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.08
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
1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 171323663
1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056522
4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481915
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481866
1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 106788713
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide
CID 106586961
4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481917
3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 114481685
4-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide
CID 114482048
1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid
CID 65069954
4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481702

Frequently Asked Questions

What is the IUPAC name of 1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 114481717) is 1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1cc(C(N)=S)ccc1CN1CCCC1C(N)=O.
What is the InChIKey of 1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is LUVKWEYEOKCCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9-7-10(14(16)19)4-5-11(9)8-17-6-2-3-12(17)13(15)18/h4-5,7,12H,2-3,6,8H2,1H3,(H2,15,18)(H2,16,19).
What are the key properties of 1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 277.39 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 114481717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).