3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide

C14H18N4OS3 — CID 119033103

IUPAC3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)NCC1CCCS1
InChIInChI=1S/C14H18N4OS3/c19-12(15-9-10-3-1-7-21-10)5-6-18-13(16-17-14(18)20)11-4-2-8-22-11/h2,4,8,10H,1,3,5-7,9H2,(H,15,19)(H,17,20)
InChIKeyLDCLTGYMTLLSQH-UHFFFAOYSA-N
MW354.53 g/mol
LogP3.07
Rot. Bonds6

About 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide

3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide (PubChem CID 119033103) has the molecular formula C14H18N4OS3 and a molecular weight of 354.53 g/mol. Its IUPAC name is 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide
PubChem CID119033103
Molecular FormulaC14H18N4OS3
Molecular Weight354.53 g/mol
Exact Mass354.06
IUPAC Name3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)NCC1CCCS1
InChIInChI=1S/C14H18N4OS3/c19-12(15-9-10-3-1-7-21-10)5-6-18-13(16-17-14(18)20)11-4-2-8-22-11/h2,4,8,10H,1,3,5-7,9H2,(H,15,19)(H,17,20)
InChIKeyLDCLTGYMTLLSQH-UHFFFAOYSA-N
XLogP3.07
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide?
The IUPAC name of 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide (CID 119033103) is 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide is O=C(CCn1c(-c2cccs2)n[nH]c1=S)NCC1CCCS1.
What is the InChIKey of 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide?
The InChIKey is LDCLTGYMTLLSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS3/c19-12(15-9-10-3-1-7-21-10)5-6-18-13(16-17-14(18)20)11-4-2-8-22-11/h2,4,8,10H,1,3,5-7,9H2,(H,15,19)(H,17,20).
What are the key properties of 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide?
3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide has a molecular weight of 354.53 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide is sourced from PubChem (CID 119033103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).