2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C17H22ClN3S — CID 82066247

IUPAC2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC1CCCCC1Nc1nc(Cl)nc2sc3c(c12)CCCC3
InChIInChI=1S/C17H22ClN3S/c1-10-6-2-4-8-12(10)19-15-14-11-7-3-5-9-13(11)22-16(14)21-17(18)20-15/h10,12H,2-9H2,1H3,(H,19,20,21)
InChIKeyQGNMYALIAQHOFH-UHFFFAOYSA-N
MW335.90 g/mol
LogP5.21
Rot. Bonds2

About 2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 82066247) has the molecular formula C17H22ClN3S and a molecular weight of 335.90 g/mol. Its IUPAC name is 2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID82066247
Molecular FormulaC17H22ClN3S
Molecular Weight335.90 g/mol
Exact Mass335.12
IUPAC Name2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC1CCCCC1Nc1nc(Cl)nc2sc3c(c12)CCCC3
InChIInChI=1S/C17H22ClN3S/c1-10-6-2-4-8-12(10)19-15-14-11-7-3-5-9-13(11)22-16(14)21-17(18)20-15/h10,12H,2-9H2,1H3,(H,19,20,21)
InChIKeyQGNMYALIAQHOFH-UHFFFAOYSA-N
XLogP5.21
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.90
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-chloro-N-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 90287286
2-chloro-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066236
2-chloro-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066231
4-N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;methane
CID 161311933
6-azaspiro[2.5]octane;10-chloro-N-cyclohexyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;ethane
CID 144667797
N-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 134115903
2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 82065569
2-chloro-N-(2-methylcycloheptyl)thieno[2,3-d]pyrimidin-4-amine
CID 103321967
2-chloro-7-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066558
2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82065570
5-chloro-N-(2-methylphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 82066158
4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine
CID 82065571

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 82066247) is 2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CC1CCCCC1Nc1nc(Cl)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QGNMYALIAQHOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3S/c1-10-6-2-4-8-12(10)19-15-14-11-7-3-5-9-13(11)22-16(14)21-17(18)20-15/h10,12H,2-9H2,1H3,(H,19,20,21).
What are the key properties of 2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 335.90 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 82066247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).