N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C15H21N3O2S2 — CID 95335527

IUPACN-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC[C@H](CS(C)(=O)=O)N(C)c1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C15H21N3O2S2/c1-10(8-22(3,19)20)18(2)14-13-11-6-4-5-7-12(11)21-15(13)17-9-16-14/h9-10H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyGCKOFKIOSSGITE-SNVBAGLBSA-N
MW339.49 g/mol
LogP2.44
Rot. Bonds4

About N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 95335527) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID95335527
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC NameN-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC[C@H](CS(C)(=O)=O)N(C)c1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C15H21N3O2S2/c1-10(8-22(3,19)20)18(2)14-13-11-6-4-5-7-12(11)21-15(13)17-9-16-14/h9-10H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyGCKOFKIOSSGITE-SNVBAGLBSA-N
XLogP2.44
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4112641
N-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide
CID 56644599
N,N-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 806289
2-[2-hydroxyethyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 699526
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7997091
4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 110172539
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 8006782
N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2378169
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 51134825
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol
CID 133445867
(3R)-1-methyl-3-[methyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
CID 95632440

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 95335527) is N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is C[C@H](CS(C)(=O)=O)N(C)c1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is GCKOFKIOSSGITE-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-10(8-22(3,19)20)18(2)14-13-11-6-4-5-7-12(11)21-15(13)17-9-16-14/h9-10H,4-8H2,1-3H3/t10-/m1/s1.
What are the key properties of N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 339.49 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 95335527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).