(3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide

C14H19N3OS — CID 8628888

IUPAC(3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide
SMILESCc1ccccc1NC(=S)N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C14H19N3OS/c1-10-5-2-3-7-12(10)16-14(19)17-8-4-6-11(9-17)13(15)18/h2-3,5,7,11H,4,6,8-9H2,1H3,(H2,15,18)(H,16,19)/t11-/m0/s1
InChIKeyWBMJFOFAHKLGPX-NSHDSACASA-N
MW277.39 g/mol
LogP1.89
Rot. Bonds2

About (3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide

(3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide (PubChem CID 8628888) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is (3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide
PubChem CID8628888
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name(3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide
SMILESCc1ccccc1NC(=S)N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C14H19N3OS/c1-10-5-2-3-7-12(10)16-14(19)17-8-4-6-11(9-17)13(15)18/h2-3,5,7,11H,4,6,8-9H2,1H3,(H2,15,18)(H,16,19)/t11-/m0/s1
InChIKeyWBMJFOFAHKLGPX-NSHDSACASA-N
XLogP1.89
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.89
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

(3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 8628233
(3S)-1-N-(2-chlorophenyl)piperidine-1,3-dicarboxamide
CID 7366630
1-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperidine-3-carboxamide
CID 18159138
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
(3S)-1-N-(2-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 7372009
(3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628911
N-(2-methylphenyl)azepane-1-carboxamide
CID 19165583
1-N-(2-methoxy-6-methylphenyl)piperidine-1,3-dicarboxamide
CID 119053091
(3S)-1-N-[2-(methoxymethyl)phenyl]piperidine-1,3-dicarboxamide
CID 172675108
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 899552
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
(3S)-1-N-(2-cyclopropylsulfanylphenyl)piperidine-1,3-dicarboxamide
CID 172908594

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide (CID 8628888) is (3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide is Cc1ccccc1NC(=S)N1CCC[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide?
The InChIKey is WBMJFOFAHKLGPX-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3OS/c1-10-5-2-3-7-12(10)16-14(19)17-8-4-6-11(9-17)13(15)18/h2-3,5,7,11H,4,6,8-9H2,1H3,(H2,15,18)(H,16,19)/t11-/m0/s1.
What are the key properties of (3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide?
(3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide has a molecular weight of 277.39 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide is sourced from PubChem (CID 8628888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).