N,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide

C16H23N3OS — CID 71893825

IUPACN,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide
SMILESCC(NC(=S)N1CCCC1C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C16H23N3OS/c1-12(13-8-5-4-6-9-13)17-16(21)19-11-7-10-14(19)15(20)18(2)3/h4-6,8-9,12,14H,7,10-11H2,1-3H3,(H,17,21)
InChIKeyRFAMHZXTYMFQOX-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.17
Rot. Bonds3

About N,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide

N,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide (PubChem CID 71893825) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide
PubChem CID71893825
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide
SMILESCC(NC(=S)N1CCCC1C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C16H23N3OS/c1-12(13-8-5-4-6-9-13)17-16(21)19-11-7-10-14(19)15(20)18(2)3/h4-6,8-9,12,14H,7,10-11H2,1-3H3,(H,17,21)
InChIKeyRFAMHZXTYMFQOX-UHFFFAOYSA-N
XLogP2.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.17
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

(2S)-1-(cyclopropylcarbamothioyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 92534826
(2S)-1-methyl-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 12739440
phenyl (2R)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126004394
ethyl (2R)-1-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 168891072
2-(dimethylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 89401620
N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide
CID 40554094
N,N-dimethyl-1-(3-methyl-5-phenylpentanoyl)pyrrolidine-2-carboxamide
CID 86866237
(2R)-2-(3-fluorophenyl)-N-[(1R)-1-phenylethyl]pyrrolidine-1-carbothioamide
CID 97021166
2-(3-fluorophenyl)-N-(1-phenylethyl)pyrrolidine-1-carbothioamide
CID 71890655
(2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide
CID 97021167
3-methyl-1-(1-phenylethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071187
2-N,2-N-dimethyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 53015936

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide?
The IUPAC name of N,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide (CID 71893825) is N,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide is CC(NC(=S)N1CCCC1C(=O)N(C)C)c1ccccc1.
What is the InChIKey of N,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide?
The InChIKey is RFAMHZXTYMFQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-12(13-8-5-4-6-9-13)17-16(21)19-11-7-10-14(19)15(20)18(2)3/h4-6,8-9,12,14H,7,10-11H2,1-3H3,(H,17,21).
What are the key properties of N,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide?
N,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide has a molecular weight of 305.45 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71893825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).