1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide

C14H19N3OS — CID 24701330

IUPAC1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(Cc2ccccc2C(N)=S)C1
InChIInChI=1S/C14H19N3OS/c15-13(18)11-5-3-7-17(9-11)8-10-4-1-2-6-12(10)14(16)19/h1-2,4,6,11H,3,5,7-9H2,(H2,15,18)(H2,16,19)
InChIKeyGHROBJYNKYEZLM-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.02
Rot. Bonds4

About 1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide

1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 24701330) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide
PubChem CID24701330
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(Cc2ccccc2C(N)=S)C1
InChIInChI=1S/C14H19N3OS/c15-13(18)11-5-3-7-17(9-11)8-10-4-1-2-6-12(10)14(16)19/h1-2,4,6,11H,3,5,7-9H2,(H2,15,18)(H2,16,19)
InChIKeyGHROBJYNKYEZLM-UHFFFAOYSA-N
XLogP1.02
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 43473268
1-[(2-carbamoylphenyl)methyl]piperidine-3-carboxylic acid
CID 43440689
(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 6962119
1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide
CID 64763390
1-[(2-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 66899395
(3S)-1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 26458106
1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 66770544
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79938287
(3R)-1-[[2-(cyclopentanecarbonylamino)phenyl]methyl]piperidine-3-carboxamide
CID 95155016
2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide
CID 63622416
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79931950
2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 104824237

Frequently Asked Questions

What is the IUPAC name of 1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide (CID 24701330) is 1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide is NC(=O)C1CCCN(Cc2ccccc2C(N)=S)C1.
What is the InChIKey of 1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is GHROBJYNKYEZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c15-13(18)11-5-3-7-17(9-11)8-10-4-1-2-6-12(10)14(16)19/h1-2,4,6,11H,3,5,7-9H2,(H2,15,18)(H2,16,19).
What are the key properties of 1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide?
1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 277.39 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 24701330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).