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

C15H18N2O2S2 — CID 17333965

IUPAC3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)C(=O)n1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C15H18N2O2S2/c1-15(2,3)13(19)17-12(18)10-8-6-4-5-7-9(8)21-11(10)16-14(17)20/h4-7H2,1-3H3,(H,16,20)
InChIKeyKKZBDWQEZKEJNK-UHFFFAOYSA-N
MW322.46 g/mol
LogP3.69
Rot. Bonds

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

3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 17333965) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID17333965
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)C(=O)n1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C15H18N2O2S2/c1-15(2,3)13(19)17-12(18)10-8-6-4-5-7-9(8)21-11(10)16-14(17)20/h4-7H2,1-3H3,(H,16,20)
InChIKeyKKZBDWQEZKEJNK-UHFFFAOYSA-N
XLogP3.69
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17333983
3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 736192
3-(3,4-dichlorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17334033
3-(3,5-diethoxybenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17334014
4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one
CID 2257915
2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17334013
11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 104829055
3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17334027
3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17334035
11-(3-ethylpentan-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 65039098
(2S,3S)-3-methyl-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanoic acid
CID 10784213
5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide
CID 4514009

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 17333965) is 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)(C)C(=O)n1c(=S)[nH]c2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KKZBDWQEZKEJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-15(2,3)13(19)17-12(18)10-8-6-4-5-7-9(8)21-11(10)16-14(17)20/h4-7H2,1-3H3,(H,16,20).
What are the key properties of 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 322.46 g/mol, XLogP of 3.69, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17333965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).