6-amino-2-sulfanylidene-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-4-one

C9H8N4OS2 — CID 168967756

IUPAC6-amino-2-sulfanylidene-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-4-one
SMILESNc1[nH]c(=S)[nH]c(=O)c1/N=C/c1cccs1
InChIInChI=1S/C9H8N4OS2/c10-7-6(8(14)13-9(15)12-7)11-4-5-2-1-3-16-5/h1-4H,(H4,10,12,13,14,15)/b11-4+
InChIKeyJVQKQQUNJAFJMS-NYYWCZLTSA-N
MW252.32 g/mol
LogP1.83
Rot. Bonds2

About 6-amino-2-sulfanylidene-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-4-one

6-amino-2-sulfanylidene-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-4-one (PubChem CID 168967756) has the molecular formula C9H8N4OS2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 6-amino-2-sulfanylidene-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-sulfanylidene-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-4-one
PubChem CID168967756
Molecular FormulaC9H8N4OS2
Molecular Weight252.32 g/mol
Exact Mass252.01
IUPAC Name6-amino-2-sulfanylidene-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-4-one
SMILESNc1[nH]c(=S)[nH]c(=O)c1/N=C/c1cccs1
InChIInChI=1S/C9H8N4OS2/c10-7-6(8(14)13-9(15)12-7)11-4-5-2-1-3-16-5/h1-4H,(H4,10,12,13,14,15)/b11-4+
InChIKeyJVQKQQUNJAFJMS-NYYWCZLTSA-N
XLogP1.83
TPSA87.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-sulfanylidene-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-4-one?
The IUPAC name of 6-amino-2-sulfanylidene-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-4-one (CID 168967756) is 6-amino-2-sulfanylidene-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-4-one.
What is the SMILES notation for 6-amino-2-sulfanylidene-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-4-one?
The canonical SMILES for 6-amino-2-sulfanylidene-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-4-one is Nc1[nH]c(=S)[nH]c(=O)c1/N=C/c1cccs1.
What is the InChIKey of 6-amino-2-sulfanylidene-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-4-one?
The InChIKey is JVQKQQUNJAFJMS-NYYWCZLTSA-N. The full InChI is InChI=1S/C9H8N4OS2/c10-7-6(8(14)13-9(15)12-7)11-4-5-2-1-3-16-5/h1-4H,(H4,10,12,13,14,15)/b11-4+.
What are the key properties of 6-amino-2-sulfanylidene-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-4-one?
6-amino-2-sulfanylidene-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-4-one has a molecular weight of 252.32 g/mol, XLogP of 1.83, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-sulfanylidene-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-4-one is sourced from PubChem (CID 168967756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).