4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one

C12H10N4OS3 — CID 135851128

IUPAC4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCn2c(=S)sc3ccccc32)n1
InChIInChI=1S/C12H10N4OS3/c13-9-5-10(17)15-11(14-9)19-6-16-7-3-1-2-4-8(7)20-12(16)18/h1-5H,6H2,(H3,13,14,15,17)
InChIKeyAGKKLDCUBRLRPN-UHFFFAOYSA-N
MW322.44 g/mol
LogP2.85
Rot. Bonds3

About 4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135851128) has the molecular formula C12H10N4OS3 and a molecular weight of 322.44 g/mol. Its IUPAC name is 4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135851128
Molecular FormulaC12H10N4OS3
Molecular Weight322.44 g/mol
Exact Mass322.00
IUPAC Name4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCn2c(=S)sc3ccccc32)n1
InChIInChI=1S/C12H10N4OS3/c13-9-5-10(17)15-11(14-9)19-6-16-7-3-1-2-4-8(7)20-12(16)18/h1-5H,6H2,(H3,13,14,15,17)
InChIKeyAGKKLDCUBRLRPN-UHFFFAOYSA-N
XLogP2.85
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135851128) is 4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCn2c(=S)sc3ccccc32)n1.
What is the InChIKey of 4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is AGKKLDCUBRLRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS3/c13-9-5-10(17)15-11(14-9)19-6-16-7-3-1-2-4-8(7)20-12(16)18/h1-5H,6H2,(H3,13,14,15,17).
What are the key properties of 4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 322.44 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135851128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).