1-[5-[4-(2-sulfanylidene-1H-pyridin-4-yl)-1,4-diazepan-1-yl]thiophen-2-yl]ethanone

C16H19N3OS2 — CID 150652086

IUPAC1-[5-[4-(2-sulfanylidene-1H-pyridin-4-yl)-1,4-diazepan-1-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(N2CCCN(c3cc[nH]c(=S)c3)CC2)s1
InChIInChI=1S/C16H19N3OS2/c1-12(20)14-3-4-16(22-14)19-8-2-7-18(9-10-19)13-5-6-17-15(21)11-13/h3-6,11H,2,7-10H2,1H3,(H,17,21)
InChIKeyJCBYNFRMRDASFO-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.72
Rot. Bonds3

About 1-[5-[4-(2-sulfanylidene-1H-pyridin-4-yl)-1,4-diazepan-1-yl]thiophen-2-yl]ethanone

1-[5-[4-(2-sulfanylidene-1H-pyridin-4-yl)-1,4-diazepan-1-yl]thiophen-2-yl]ethanone (PubChem CID 150652086) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[5-[4-(2-sulfanylidene-1H-pyridin-4-yl)-1,4-diazepan-1-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(2-sulfanylidene-1H-pyridin-4-yl)-1,4-diazepan-1-yl]thiophen-2-yl]ethanone
PubChem CID150652086
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name1-[5-[4-(2-sulfanylidene-1H-pyridin-4-yl)-1,4-diazepan-1-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(N2CCCN(c3cc[nH]c(=S)c3)CC2)s1
InChIInChI=1S/C16H19N3OS2/c1-12(20)14-3-4-16(22-14)19-8-2-7-18(9-10-19)13-5-6-17-15(21)11-13/h3-6,11H,2,7-10H2,1H3,(H,17,21)
InChIKeyJCBYNFRMRDASFO-UHFFFAOYSA-N
XLogP3.72
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[5-[4-(2-sulfanylidene-1H-pyridin-4-yl)-1,4-diazepan-1-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[4-(2-sulfanylidene-1H-pyridin-4-yl)-1,4-diazepan-1-yl]thiophen-2-yl]ethanone (CID 150652086) is 1-[5-[4-(2-sulfanylidene-1H-pyridin-4-yl)-1,4-diazepan-1-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(2-sulfanylidene-1H-pyridin-4-yl)-1,4-diazepan-1-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[4-(2-sulfanylidene-1H-pyridin-4-yl)-1,4-diazepan-1-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(N2CCCN(c3cc[nH]c(=S)c3)CC2)s1.
What is the InChIKey of 1-[5-[4-(2-sulfanylidene-1H-pyridin-4-yl)-1,4-diazepan-1-yl]thiophen-2-yl]ethanone?
The InChIKey is JCBYNFRMRDASFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-12(20)14-3-4-16(22-14)19-8-2-7-18(9-10-19)13-5-6-17-15(21)11-13/h3-6,11H,2,7-10H2,1H3,(H,17,21).
What are the key properties of 1-[5-[4-(2-sulfanylidene-1H-pyridin-4-yl)-1,4-diazepan-1-yl]thiophen-2-yl]ethanone?
1-[5-[4-(2-sulfanylidene-1H-pyridin-4-yl)-1,4-diazepan-1-yl]thiophen-2-yl]ethanone has a molecular weight of 333.48 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2-sulfanylidene-1H-pyridin-4-yl)-1,4-diazepan-1-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 150652086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).