(2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide

C13H17N3OS — CID 8680082

IUPAC(2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(NC(=S)N2CCC[C@@H]2C(N)=O)c1
InChIInChI=1S/C13H17N3OS/c1-9-4-2-5-10(8-9)15-13(18)16-7-3-6-11(16)12(14)17/h2,4-5,8,11H,3,6-7H2,1H3,(H2,14,17)(H,15,18)/t11-/m1/s1
InChIKeyUENSIJUUXRKCSE-LLVKDONJSA-N
MW263.37 g/mol
LogP1.64
Rot. Bonds2

About (2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide

(2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide (PubChem CID 8680082) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is (2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
PubChem CID8680082
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name(2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(NC(=S)N2CCC[C@@H]2C(N)=O)c1
InChIInChI=1S/C13H17N3OS/c1-9-4-2-5-10(8-9)15-13(18)16-7-3-6-11(16)12(14)17/h2,4-5,8,11H,3,6-7H2,1H3,(H2,14,17)(H,15,18)/t11-/m1/s1
InChIKeyUENSIJUUXRKCSE-LLVKDONJSA-N
XLogP1.64
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 9235389
(2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide
CID 8628848
(2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 8680102
2-ethyl-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 3620370
(3R)-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 51458679
(2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide
CID 8675882
(2R)-1-[2-(3-methylanilino)-2-oxoethyl]piperidine-2-carboxamide
CID 40987938
2-N-tert-butyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3697683
1-(4-methylbenzoyl)-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 46756185
1-N-(3-methylphenyl)-2-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 3230204
(2R)-2-N-(3-acetamidophenyl)-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 1442935
(2R)-1-N-(3-methylphenyl)-2-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 1442922

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide (CID 8680082) is (2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide is Cc1cccc(NC(=S)N2CCC[C@@H]2C(N)=O)c1.
What is the InChIKey of (2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide?
The InChIKey is UENSIJUUXRKCSE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9-4-2-5-10(8-9)15-13(18)16-7-3-6-11(16)12(14)17/h2,4-5,8,11H,3,6-7H2,1H3,(H2,14,17)(H,15,18)/t11-/m1/s1.
What are the key properties of (2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide?
(2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide has a molecular weight of 263.37 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 8680082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).