7-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C13H14N4OS2 — CID 18166968

IUPAC7-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N(C)Cc3sccc3C)sc2n1
InChIInChI=1S/C13H14N4OS2/c1-8-4-5-19-10(8)7-16(3)13-15-17-11(18)6-9(2)14-12(17)20-13/h4-6H,7H2,1-3H3
InChIKeyWOOCKOFMDRLQOI-UHFFFAOYSA-N
MW306.42 g/mol
LogP2.47
Rot. Bonds3

About 7-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 18166968) has the molecular formula C13H14N4OS2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 7-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID18166968
Molecular FormulaC13H14N4OS2
Molecular Weight306.42 g/mol
Exact Mass306.06
IUPAC Name7-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N(C)Cc3sccc3C)sc2n1
InChIInChI=1S/C13H14N4OS2/c1-8-4-5-19-10(8)7-16(3)13-15-17-11(18)6-9(2)14-12(17)20-13/h4-6H,7H2,1-3H3
InChIKeyWOOCKOFMDRLQOI-UHFFFAOYSA-N
XLogP2.47
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 18166968) is 7-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(N(C)Cc3sccc3C)sc2n1.
What is the InChIKey of 7-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WOOCKOFMDRLQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS2/c1-8-4-5-19-10(8)7-16(3)13-15-17-11(18)6-9(2)14-12(17)20-13/h4-6H,7H2,1-3H3.
What are the key properties of 7-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 306.42 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 18166968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).