N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]piperidine-1-carbothioamide

C14H16N4OS2 — CID 834991

IUPACN-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]piperidine-1-carbothioamide
SMILESS=C(Nc1ccc(-c2n[nH]c(=S)o2)cc1)N1CCCCC1
InChIInChI=1S/C14H16N4OS2/c20-13(18-8-2-1-3-9-18)15-11-6-4-10(5-7-11)12-16-17-14(21)19-12/h4-7H,1-3,8-9H2,(H,15,20)(H,17,21)
InChIKeyGINHRRORVKWFMO-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.58
Rot. Bonds2

About N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]piperidine-1-carbothioamide

N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]piperidine-1-carbothioamide (PubChem CID 834991) has the molecular formula C14H16N4OS2 and a molecular weight of 320.44 g/mol. Its IUPAC name is N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]piperidine-1-carbothioamide
PubChem CID834991
Molecular FormulaC14H16N4OS2
Molecular Weight320.44 g/mol
Exact Mass320.08
IUPAC NameN-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]piperidine-1-carbothioamide
SMILESS=C(Nc1ccc(-c2n[nH]c(=S)o2)cc1)N1CCCCC1
InChIInChI=1S/C14H16N4OS2/c20-13(18-8-2-1-3-9-18)15-11-6-4-10(5-7-11)12-16-17-14(21)19-12/h4-7H,1-3,8-9H2,(H,15,20)(H,17,21)
InChIKeyGINHRRORVKWFMO-UHFFFAOYSA-N
XLogP3.58
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]piperidine-1-carbothioamide?
The IUPAC name of N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]piperidine-1-carbothioamide (CID 834991) is N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]piperidine-1-carbothioamide?
The canonical SMILES for N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]piperidine-1-carbothioamide is S=C(Nc1ccc(-c2n[nH]c(=S)o2)cc1)N1CCCCC1.
What is the InChIKey of N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]piperidine-1-carbothioamide?
The InChIKey is GINHRRORVKWFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS2/c20-13(18-8-2-1-3-9-18)15-11-6-4-10(5-7-11)12-16-17-14(21)19-12/h4-7H,1-3,8-9H2,(H,15,20)(H,17,21).
What are the key properties of N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]piperidine-1-carbothioamide?
N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]piperidine-1-carbothioamide has a molecular weight of 320.44 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]piperidine-1-carbothioamide is sourced from PubChem (CID 834991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).