5-amino-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-6H-[1,3]dithiolo[4,5-d]pyrimidin-7-one

C10H9N3OS4 — CID 14943624

IUPAC5-amino-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-6H-[1,3]dithiolo[4,5-d]pyrimidin-7-one
SMILESCC1=C(C)SC(=C2Sc3nc(N)[nH]c(=O)c3S2)S1
InChIInChI=1S/C10H9N3OS4/c1-3-4(2)16-8(15-3)9-17-5-6(14)12-10(11)13-7(5)18-9/h1-2H3,(H3,11,12,13,14)
InChIKeyXZQKDFOFXSRSHB-UHFFFAOYSA-N
MW315.47 g/mol
LogP3.41
Rot. Bonds

About 5-amino-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-6H-[1,3]dithiolo[4,5-d]pyrimidin-7-one

5-amino-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-6H-[1,3]dithiolo[4,5-d]pyrimidin-7-one (PubChem CID 14943624) has the molecular formula C10H9N3OS4 and a molecular weight of 315.47 g/mol. Its IUPAC name is 5-amino-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-6H-[1,3]dithiolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-amino-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-6H-[1,3]dithiolo[4,5-d]pyrimidin-7-one
PubChem CID14943624
Molecular FormulaC10H9N3OS4
Molecular Weight315.47 g/mol
Exact Mass314.96
IUPAC Name5-amino-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-6H-[1,3]dithiolo[4,5-d]pyrimidin-7-one
SMILESCC1=C(C)SC(=C2Sc3nc(N)[nH]c(=O)c3S2)S1
InChIInChI=1S/C10H9N3OS4/c1-3-4(2)16-8(15-3)9-17-5-6(14)12-10(11)13-7(5)18-9/h1-2H3,(H3,11,12,13,14)
InChIKeyXZQKDFOFXSRSHB-UHFFFAOYSA-N
XLogP3.41
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-6H-[1,3]dithiolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-amino-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-6H-[1,3]dithiolo[4,5-d]pyrimidin-7-one (CID 14943624) is 5-amino-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-6H-[1,3]dithiolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-amino-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-6H-[1,3]dithiolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-amino-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-6H-[1,3]dithiolo[4,5-d]pyrimidin-7-one is CC1=C(C)SC(=C2Sc3nc(N)[nH]c(=O)c3S2)S1.
What is the InChIKey of 5-amino-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-6H-[1,3]dithiolo[4,5-d]pyrimidin-7-one?
The InChIKey is XZQKDFOFXSRSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS4/c1-3-4(2)16-8(15-3)9-17-5-6(14)12-10(11)13-7(5)18-9/h1-2H3,(H3,11,12,13,14).
What are the key properties of 5-amino-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-6H-[1,3]dithiolo[4,5-d]pyrimidin-7-one?
5-amino-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-6H-[1,3]dithiolo[4,5-d]pyrimidin-7-one has a molecular weight of 315.47 g/mol, XLogP of 3.41, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-6H-[1,3]dithiolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 14943624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).