3-amino-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C12H15N3OS — CID 3078207

IUPAC3-amino-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc2sc3c(c2c(=O)n1N)CCC(C)C3
InChIInChI=1S/C12H15N3OS/c1-6-3-4-8-9(5-6)17-11-10(8)12(16)15(13)7(2)14-11/h6H,3-5,13H2,1-2H3
InChIKeyCRMSMSNBTURPKP-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.61
Rot. Bonds

About 3-amino-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-amino-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3078207) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-amino-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3078207
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-amino-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc2sc3c(c2c(=O)n1N)CCC(C)C3
InChIInChI=1S/C12H15N3OS/c1-6-3-4-8-9(5-6)17-11-10(8)12(16)15(13)7(2)14-11/h6H,3-5,13H2,1-2H3
InChIKeyCRMSMSNBTURPKP-UHFFFAOYSA-N
XLogP1.61
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-amino-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5-Methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 209395
4H-Cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one, 3,5,6,7-tetrahydro-3-amino-2-methyl-
CID 211240
2,3,6,7,8,9-hexahydro[1]benzothieno[2,3-d]pyrrolo[1,2-a]pyrimidin-10(1H)-one
CID 733165
Thieno(2,3-d)pyrimidin-4(3H)-one, 3-amino-2-methyl-5-phenyl-
CID 206184
2-(Chloromethyl)-5,6,7,8-tetrahydro(1)benzothieno(2,3-d)pyrimidin-4(1H)-one
CID 146058
4H-Cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one, 3,5,6,7-tetrahydro-3-amino-2-(phenylmethyl)-
CID 915997
2,3,4,7,8,9,10,11-Octahydro[1]benzothieno[2',3':4,5]pyrimido[1,2-a]azepin-13(1H)-one
CID 623689
3-Amino-3,5,6,7,8,9-hexahydro-2-methyl-4H-cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one
CID 2168926
5,6,7,8-Tetrahydro-7-methyl(1)benzothieno(2,3-d)pyrimidin-4(1H)-one
CID 2790041
3-Amino-5,6,7,8-tetrahydro-2-methyl(1)benzothieno(2,3-d)pyrimidin-4(3H)-one
CID 206185
3-Amino-2-ethyl-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-4-one
CID 723149
2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 767975

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-amino-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3078207) is 3-amino-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1nc2sc3c(c2c(=O)n1N)CCC(C)C3.
What is the InChIKey of 3-amino-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is CRMSMSNBTURPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-6-3-4-8-9(5-6)17-11-10(8)12(16)15(13)7(2)14-11/h6H,3-5,13H2,1-2H3.
What are the key properties of 3-amino-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-amino-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 249.34 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3078207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).