3-butan-2-yl-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C14H13N3O3S2 — CID 4178152

IUPAC3-butan-2-yl-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCCC(C)n1c(=S)[nH]c2c(sc3ccc([N+](=O)[O-])cc32)c1=O
InChIInChI=1S/C14H13N3O3S2/c1-3-7(2)16-13(18)12-11(15-14(16)21)9-6-8(17(19)20)4-5-10(9)22-12/h4-7H,3H2,1-2H3,(H,15,21)
InChIKeyITGATILNQMEVOW-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.15
Rot. Bonds3

About 3-butan-2-yl-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one

3-butan-2-yl-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 4178152) has the molecular formula C14H13N3O3S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-butan-2-yl-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID4178152
Molecular FormulaC14H13N3O3S2
Molecular Weight335.41 g/mol
Exact Mass335.04
IUPAC Name3-butan-2-yl-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCCC(C)n1c(=S)[nH]c2c(sc3ccc([N+](=O)[O-])cc32)c1=O
InChIInChI=1S/C14H13N3O3S2/c1-3-7(2)16-13(18)12-11(15-14(16)21)9-6-8(17(19)20)4-5-10(9)22-12/h4-7H,3H2,1-2H3,(H,15,21)
InChIKeyITGATILNQMEVOW-UHFFFAOYSA-N
XLogP4.15
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-butan-2-yl-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 4178152) is 3-butan-2-yl-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-butan-2-yl-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-butan-2-yl-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CCC(C)n1c(=S)[nH]c2c(sc3ccc([N+](=O)[O-])cc32)c1=O.
What is the InChIKey of 3-butan-2-yl-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is ITGATILNQMEVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S2/c1-3-7(2)16-13(18)12-11(15-14(16)21)9-6-8(17(19)20)4-5-10(9)22-12/h4-7H,3H2,1-2H3,(H,15,21).
What are the key properties of 3-butan-2-yl-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
3-butan-2-yl-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 335.41 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4178152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).