(2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide

C15H21N3OS — CID 8628848

IUPAC(2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide
SMILESCc1cc(C)cc(NC(=S)N2CCCC[C@H]2C(N)=O)c1
InChIInChI=1S/C15H21N3OS/c1-10-7-11(2)9-12(8-10)17-15(20)18-6-4-3-5-13(18)14(16)19/h7-9,13H,3-6H2,1-2H3,(H2,16,19)(H,17,20)/t13-/m0/s1
InChIKeyTYYLFLHEIGWZID-ZDUSSCGKSA-N
MW291.42 g/mol
LogP2.34
Rot. Bonds2

About (2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide

(2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide (PubChem CID 8628848) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is (2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide
PubChem CID8628848
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name(2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide
SMILESCc1cc(C)cc(NC(=S)N2CCCC[C@H]2C(N)=O)c1
InChIInChI=1S/C15H21N3OS/c1-10-7-11(2)9-12(8-10)17-15(20)18-6-4-3-5-13(18)14(16)19/h7-9,13H,3-6H2,1-2H3,(H2,16,19)(H,17,20)/t13-/m0/s1
InChIKeyTYYLFLHEIGWZID-ZDUSSCGKSA-N
XLogP2.34
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.34
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

(2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 8680082
N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide
CID 115389302
(2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 9235389
(2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 8680102
(2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide
CID 8675882
(2R)-1-[(2-fluorophenyl)carbamothioyl]piperidine-2-carboxamide
CID 8675880
(2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 40639332
2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide
CID 63402137
1-(5-amino-2,4-dimethylbenzoyl)piperidine-2-carboxamide
CID 102705184
(2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 40853891
1-(2-methylpropanoyl)piperidine-2-carboxamide
CID 60717227
1-oxaldehydoylpiperidine-2-carboxamide
CID 123380194

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide (CID 8628848) is (2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide is Cc1cc(C)cc(NC(=S)N2CCCC[C@H]2C(N)=O)c1.
What is the InChIKey of (2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide?
The InChIKey is TYYLFLHEIGWZID-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-10-7-11(2)9-12(8-10)17-15(20)18-6-4-3-5-13(18)14(16)19/h7-9,13H,3-6H2,1-2H3,(H2,16,19)(H,17,20)/t13-/m0/s1.
What are the key properties of (2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide?
(2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide has a molecular weight of 291.42 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide is sourced from PubChem (CID 8628848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).