2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C17H24N4S2 — CID 146048129

IUPAC2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCC[C@H](CSc2nc(N)c3c4c(sc3n2)CCCC4)C1
InChIInChI=1S/C17H24N4S2/c1-21-8-4-5-11(9-21)10-22-17-19-15(18)14-12-6-2-3-7-13(12)23-16(14)20-17/h11H,2-10H2,1H3,(H2,18,19,20)/t11-/m0/s1
InChIKeyJTFCZCDNOWUZNN-NSHDSACASA-N
MW348.54 g/mol
LogP3.59
Rot. Bonds3

About 2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 146048129) has the molecular formula C17H24N4S2 and a molecular weight of 348.54 g/mol. Its IUPAC name is 2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID146048129
Molecular FormulaC17H24N4S2
Molecular Weight348.54 g/mol
Exact Mass348.14
IUPAC Name2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCC[C@H](CSc2nc(N)c3c4c(sc3n2)CCCC4)C1
InChIInChI=1S/C17H24N4S2/c1-21-8-4-5-11(9-21)10-22-17-19-15(18)14-12-6-2-3-7-13(12)23-16(14)20-17/h11H,2-10H2,1H3,(H2,18,19,20)/t11-/m0/s1
InChIKeyJTFCZCDNOWUZNN-NSHDSACASA-N
XLogP3.59
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butan-2-one
CID 7570252
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2670154
11-methyl-5-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 941300
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 42902681
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 40517897
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 16542242
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide
CID 134595339
(6S)-2-ethylsulfanyl-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7338372
7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 134595328
2-[3-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
CID 2906582
5-(2-methoxyethylsulfanyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 2024989
2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55038211

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 146048129) is 2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CN1CCC[C@H](CSc2nc(N)c3c4c(sc3n2)CCCC4)C1.
What is the InChIKey of 2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JTFCZCDNOWUZNN-NSHDSACASA-N. The full InChI is InChI=1S/C17H24N4S2/c1-21-8-4-5-11(9-21)10-22-17-19-15(18)14-12-6-2-3-7-13(12)23-16(14)20-17/h11H,2-10H2,1H3,(H2,18,19,20)/t11-/m0/s1.
What are the key properties of 2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 348.54 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 146048129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).