1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide

C14H18N2OS2 — CID 79215136

IUPAC1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide
SMILESCSc1ccccc1C(=O)N1CCCC(C(N)=S)C1
InChIInChI=1S/C14H18N2OS2/c1-19-12-7-3-2-6-11(12)14(17)16-8-4-5-10(9-16)13(15)18/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,15,18)
InChIKeyWCLXNQUHXDDPRD-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.55
Rot. Bonds3

About 1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide

1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide (PubChem CID 79215136) has the molecular formula C14H18N2OS2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide.

Molecular Properties

Compound Name1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide
PubChem CID79215136
Molecular FormulaC14H18N2OS2
Molecular Weight294.44 g/mol
Exact Mass294.09
IUPAC Name1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide
SMILESCSc1ccccc1C(=O)N1CCCC(C(N)=S)C1
InChIInChI=1S/C14H18N2OS2/c1-19-12-7-3-2-6-11(12)14(17)16-8-4-5-10(9-16)13(15)18/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,15,18)
InChIKeyWCLXNQUHXDDPRD-UHFFFAOYSA-N
XLogP2.55
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79217119
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 99903015
[3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 80670099
1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide
CID 144786935
[(3S)-1-(furan-3-carbonyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 25368531
1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide
CID 79749646
(3S)-3-(2-methylsulfanylbenzoyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 25291677
ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate
CID 55526839
(4-amino-3-methylpiperidin-1-yl)-(2-methylsulfanylphenyl)methanone;hydrochloride
CID 119592341
2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide
CID 42594765
1-(2-bromobenzoyl)piperidine-3-carboxamide
CID 24692766

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide?
The IUPAC name of 1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide (CID 79215136) is 1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide.
What is the SMILES notation for 1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide?
The canonical SMILES for 1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide is CSc1ccccc1C(=O)N1CCCC(C(N)=S)C1.
What is the InChIKey of 1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide?
The InChIKey is WCLXNQUHXDDPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS2/c1-19-12-7-3-2-6-11(12)14(17)16-8-4-5-10(9-16)13(15)18/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,15,18).
What are the key properties of 1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide?
1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide has a molecular weight of 294.44 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide is sourced from PubChem (CID 79215136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).