N-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide

C13H17N3OS — CID 79162223

IUPACN-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide
SMILESCN(C(=O)N1CCCC1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H17N3OS/c1-15(13(17)16-8-2-3-9-16)11-6-4-10(5-7-11)12(14)18/h4-7H,2-3,8-9H2,1H3,(H2,14,18)
InChIKeySMSNHTGCVVQSNR-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.97
Rot. Bonds2

About N-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide

N-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide (PubChem CID 79162223) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide
PubChem CID79162223
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide
SMILESCN(C(=O)N1CCCC1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H17N3OS/c1-15(13(17)16-8-2-3-9-16)11-6-4-10(5-7-11)12(14)18/h4-7H,2-3,8-9H2,1H3,(H2,14,18)
InChIKeySMSNHTGCVVQSNR-UHFFFAOYSA-N
XLogP1.97
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid
CID 104698233
N-(4-carbamothioylphenyl)-N-methylcyclohexanecarboxamide
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4-(azocane-1-carbonyl)benzenecarbothioamide
CID 28801480
N-methyl-N-phenylpiperidine-1-carboxamide
CID 54133936
methyl N-(4-carbamothioylphenyl)-N-methylcarbamate
CID 62971383
N-(4-carbamothioylphenyl)-4-fluoro-N-methylbenzamide
CID 62971873
N-(4-carbamothioylphenyl)-4-chloro-N-methylbenzamide
CID 62969966
N-(4-carbamothioylphenyl)-2-cyclohexyl-N-methylacetamide
CID 62970842
N-(3-aminophenyl)-N-methylazepane-1-carboxamide
CID 79152179
(3R)-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81121086
N-(4-carbamothioylphenyl)-2-ethyl-N-methylbutanamide
CID 62970484

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of N-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide (CID 79162223) is N-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for N-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide is CN(C(=O)N1CCCC1)c1ccc(C(N)=S)cc1.
What is the InChIKey of N-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide?
The InChIKey is SMSNHTGCVVQSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-15(13(17)16-8-2-3-9-16)11-6-4-10(5-7-11)12(14)18/h4-7H,2-3,8-9H2,1H3,(H2,14,18).
What are the key properties of N-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide?
N-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide has a molecular weight of 263.37 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 79162223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).