1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide

C14H18N2O3S2 — CID 114343646

IUPAC1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCSC1(C(N)=S)CCN(C(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C14H18N2O3S2/c1-21-14(13(15)20)5-7-16(8-6-14)12(19)9-3-2-4-10(17)11(9)18/h2-4,17-18H,5-8H2,1H3,(H2,15,20)
InChIKeyBOFVIVFOUDPPCT-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.72
Rot. Bonds3

About 1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide

1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide (PubChem CID 114343646) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
PubChem CID114343646
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCSC1(C(N)=S)CCN(C(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C14H18N2O3S2/c1-21-14(13(15)20)5-7-16(8-6-14)12(19)9-3-2-4-10(17)11(9)18/h2-4,17-18H,5-8H2,1H3,(H2,15,20)
InChIKeyBOFVIVFOUDPPCT-UHFFFAOYSA-N
XLogP1.72
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide?
The IUPAC name of 1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide (CID 114343646) is 1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide?
The canonical SMILES for 1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide is CSC1(C(N)=S)CCN(C(=O)c2cccc(O)c2O)CC1.
What is the InChIKey of 1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide?
The InChIKey is BOFVIVFOUDPPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-21-14(13(15)20)5-7-16(8-6-14)12(19)9-3-2-4-10(17)11(9)18/h2-4,17-18H,5-8H2,1H3,(H2,15,20).
What are the key properties of 1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide?
1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide has a molecular weight of 326.44 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide is sourced from PubChem (CID 114343646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).