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

C12H22N2OS — CID 114874825

IUPAC1-(3-methylpentanoyl)piperidine-2-carbothioamide
SMILESCCC(C)CC(=O)N1CCCCC1C(N)=S
InChIInChI=1S/C12H22N2OS/c1-3-9(2)8-11(15)14-7-5-4-6-10(14)12(13)16/h9-10H,3-8H2,1-2H3,(H2,13,16)
InChIKeyNOIGTEIEMIVXLT-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.09
Rot. Bonds4

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

1-(3-methylpentanoyl)piperidine-2-carbothioamide (PubChem CID 114874825) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-(3-methylpentanoyl)piperidine-2-carbothioamide.

Molecular Properties

Compound Name1-(3-methylpentanoyl)piperidine-2-carbothioamide
PubChem CID114874825
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name1-(3-methylpentanoyl)piperidine-2-carbothioamide
SMILESCCC(C)CC(=O)N1CCCCC1C(N)=S
InChIInChI=1S/C12H22N2OS/c1-3-9(2)8-11(15)14-7-5-4-6-10(14)12(13)16/h9-10H,3-8H2,1-2H3,(H2,13,16)
InChIKeyNOIGTEIEMIVXLT-UHFFFAOYSA-N
XLogP2.09
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.09
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

ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 114875756
1-[2-(1-aminoethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 114875604
1-propanoylpiperidine-2-carboxamide
CID 60717244
1-(3-aminobutanoyl)piperidine-2-carboxylic acid
CID 61156814
2-carbamothioyl-N-ethyl-N-methylpyrrolidine-1-carboxamide
CID 79159265
(2S)-1-[3-(ethylamino)butanoyl]piperidine-2-carboxylic acid
CID 66263250
1-N,1-N-diethylpiperidine-1,2-dicarboxamide
CID 115583146
1-[3-(aminomethyl)pentanoyl]azepane-2-carboxylic acid
CID 81079150
(2R)-1-propanoylpyrrolidine-2-carboxamide
CID 92979578
1-[2-(aminomethyl)piperidin-1-yl]-3-ethylpentan-1-one
CID 119467538
2-(2-carbamothioylpiperidin-1-yl)butanoic acid
CID 64662154
1-(2-bromobutanoyl)piperidine-2-carboxamide
CID 62854478

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpentanoyl)piperidine-2-carbothioamide?
The IUPAC name of 1-(3-methylpentanoyl)piperidine-2-carbothioamide (CID 114874825) is 1-(3-methylpentanoyl)piperidine-2-carbothioamide.
What is the SMILES notation for 1-(3-methylpentanoyl)piperidine-2-carbothioamide?
The canonical SMILES for 1-(3-methylpentanoyl)piperidine-2-carbothioamide is CCC(C)CC(=O)N1CCCCC1C(N)=S.
What is the InChIKey of 1-(3-methylpentanoyl)piperidine-2-carbothioamide?
The InChIKey is NOIGTEIEMIVXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-3-9(2)8-11(15)14-7-5-4-6-10(14)12(13)16/h9-10H,3-8H2,1-2H3,(H2,13,16).
What are the key properties of 1-(3-methylpentanoyl)piperidine-2-carbothioamide?
1-(3-methylpentanoyl)piperidine-2-carbothioamide has a molecular weight of 242.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpentanoyl)piperidine-2-carbothioamide is sourced from PubChem (CID 114874825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).