1-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide

C14H26N2OS2 — CID 114752799

IUPAC1-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCCCCCCC(=O)N1CCC(SC)(C(N)=S)CC1
InChIInChI=1S/C14H26N2OS2/c1-3-4-5-6-7-12(17)16-10-8-14(19-2,9-11-16)13(15)18/h3-11H2,1-2H3,(H2,15,18)
InChIKeyVPPNTTVZJYZHMD-UHFFFAOYSA-N
MW302.51 g/mol
LogP2.97
Rot. Bonds7

About 1-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide

1-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide (PubChem CID 114752799) has the molecular formula C14H26N2OS2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 1-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide
PubChem CID114752799
Molecular FormulaC14H26N2OS2
Molecular Weight302.51 g/mol
Exact Mass302.15
IUPAC Name1-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCCCCCCC(=O)N1CCC(SC)(C(N)=S)CC1
InChIInChI=1S/C14H26N2OS2/c1-3-4-5-6-7-12(17)16-10-8-14(19-2,9-11-16)13(15)18/h3-11H2,1-2H3,(H2,15,18)
InChIKeyVPPNTTVZJYZHMD-UHFFFAOYSA-N
XLogP2.97
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108952
1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile
CID 114752733
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
1-(4-hydroxy-4-methylpiperidin-1-yl)nonan-1-one
CID 80707384
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
6-(azepan-1-yl)-6-oxohexanamide;dodecane
CID 174982677
4-methyl-1-octanoylpiperidine-4-carbonitrile
CID 113364826
1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
1-(4-hydroxy-4-methylazepan-1-yl)heptan-1-one
CID 107406036
ethane;1-(4-ethylpiperazin-1-yl)heptan-1-one
CID 145404569
1-[4-methyl-4-(methylamino)piperidin-1-yl]hexan-1-one
CID 115304579

Frequently Asked Questions

What is the IUPAC name of 1-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide?
The IUPAC name of 1-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide (CID 114752799) is 1-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide?
The canonical SMILES for 1-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide is CCCCCCC(=O)N1CCC(SC)(C(N)=S)CC1.
What is the InChIKey of 1-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide?
The InChIKey is VPPNTTVZJYZHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS2/c1-3-4-5-6-7-12(17)16-10-8-14(19-2,9-11-16)13(15)18/h3-11H2,1-2H3,(H2,15,18).
What are the key properties of 1-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide?
1-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide has a molecular weight of 302.51 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide is sourced from PubChem (CID 114752799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).