2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C17H22ClN3S — CID 82065570

IUPAC2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1nc(Cl)nc2sc3c(c12)CCCC3)C1CCCCC1
InChIInChI=1S/C17H22ClN3S/c1-21(11-7-3-2-4-8-11)15-14-12-9-5-6-10-13(12)22-16(14)20-17(18)19-15/h11H,2-10H2,1H3
InChIKeyJSJNWIVABFVEDK-UHFFFAOYSA-N
MW335.90 g/mol
LogP4.99
Rot. Bonds2

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

2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 82065570) has the molecular formula C17H22ClN3S and a molecular weight of 335.90 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID82065570
Molecular FormulaC17H22ClN3S
Molecular Weight335.90 g/mol
Exact Mass335.12
IUPAC Name2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1nc(Cl)nc2sc3c(c12)CCCC3)C1CCCCC1
InChIInChI=1S/C17H22ClN3S/c1-21(11-7-3-2-4-8-11)15-14-12-9-5-6-10-13(12)22-16(14)20-17(18)19-15/h11H,2-10H2,1H3
InChIKeyJSJNWIVABFVEDK-UHFFFAOYSA-N
XLogP4.99
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.90
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-cyclohexyl-N,10-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 4226095
4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol
CID 82065580
2-[cyclohexyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 10663370
2-chloro-N-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 90287286
[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate
CID 118129690
2-chloro-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066236
2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066247
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
10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 13289819
1-(3-chloro-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)-N,N-dimethylmethanamine
CID 24712198
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
3-chloro-5-cyclopropyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 24712197

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 82065570) is 2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CN(c1nc(Cl)nc2sc3c(c12)CCCC3)C1CCCCC1.
What is the InChIKey of 2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JSJNWIVABFVEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3S/c1-21(11-7-3-2-4-8-11)15-14-12-9-5-6-10-13(12)22-16(14)20-17(18)19-15/h11H,2-10H2,1H3.
What are the key properties of 2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 335.90 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 82065570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).