3-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C10H11N3OS2 — CID 831507

IUPAC3-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESNn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C10H11N3OS2/c11-13-9(14)7-5-3-1-2-4-6(5)16-8(7)12-10(13)15/h1-4,11H2,(H,12,15)
InChIKeyPKTOLJZCUIVPGI-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.71
Rot. Bonds

About 3-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 831507) has the molecular formula C10H11N3OS2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID831507
Molecular FormulaC10H11N3OS2
Molecular Weight253.35 g/mol
Exact Mass253.03
IUPAC Name3-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESNn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C10H11N3OS2/c11-13-9(14)7-5-3-1-2-4-6(5)16-8(7)12-10(13)15/h1-4,11H2,(H,12,15)
InChIKeyPKTOLJZCUIVPGI-UHFFFAOYSA-N
XLogP1.71
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
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 3-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 831507) is 3-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Nn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is PKTOLJZCUIVPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS2/c11-13-9(14)7-5-3-1-2-4-6(5)16-8(7)12-10(13)15/h1-4,11H2,(H,12,15).
What are the key properties of 3-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 253.35 g/mol, XLogP of 1.71, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 831507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).