2-propan-2-ylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one

C9H10N2OS2 — CID 135472896

IUPAC2-propan-2-ylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)Sc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C9H10N2OS2/c1-5(2)14-9-10-6-3-4-13-7(6)8(12)11-9/h3-5H,1-2H3,(H,10,11,12)
InChIKeyLVJKNCGAXLDSGQ-UHFFFAOYSA-N
MW226.33 g/mol
LogP2.49
Rot. Bonds2

About 2-propan-2-ylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one

2-propan-2-ylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135472896) has the molecular formula C9H10N2OS2 and a molecular weight of 226.33 g/mol. Its IUPAC name is 2-propan-2-ylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-propan-2-ylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135472896
Molecular FormulaC9H10N2OS2
Molecular Weight226.33 g/mol
Exact Mass226.02
IUPAC Name2-propan-2-ylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)Sc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C9H10N2OS2/c1-5(2)14-9-10-6-3-4-13-7(6)8(12)11-9/h3-5H,1-2H3,(H,10,11,12)
InChIKeyLVJKNCGAXLDSGQ-UHFFFAOYSA-N
XLogP2.49
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 135417422
2-(chloromethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 135416191
N-(7-methyl-4-oxothieno[3,2-d][1,3]thiazin-2-yl)thiophene-2-carboxamide
CID 2810073
N-(4-oxo-4H-thieno[3,2-d][1,3]thiazin-2-yl)cyclobutanecarboxamide
CID 2810229
2-(phenylamino)-4H-thieno[3,2-d][1,3]thiazin-4-one
CID 3239546
2-(Benzylsulfanyl)thieno[3,2-d]pyrimidin-4-ol
CID 135439659
2-(Cyclopentylamino)-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 118719988
3-Ethyl-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one
CID 118729736
2-(Cyclobutylamino)-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 118729740
3-(Methylamino)-3,4-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2806117
3-(dimethylamino)thieno[3,2-d]pyrimidin-4(3H)-one
CID 1478283
3H-Thieno[3,2-d]pyrimidin-4-one, 3-ethyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethylsulfanyl]-
CID 3677285

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-propan-2-ylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one (CID 135472896) is 2-propan-2-ylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-propan-2-ylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-propan-2-ylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one is CC(C)Sc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-propan-2-ylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is LVJKNCGAXLDSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS2/c1-5(2)14-9-10-6-3-4-13-7(6)8(12)11-9/h3-5H,1-2H3,(H,10,11,12).
What are the key properties of 2-propan-2-ylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one?
2-propan-2-ylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 226.33 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanyl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135472896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).