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

C19H21N3O2S2 — CID 133398081

IUPACN-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCS(=O)(=O)CCc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C19H21N3O2S2/c1-26(23,24)11-10-13-6-8-14(9-7-13)22-18-17-15-4-2-3-5-16(15)25-19(17)21-12-20-18/h6-9,12H,2-5,10-11H2,1H3,(H,20,21,22)
InChIKeyDOTMXCWLWXKUBN-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.90
Rot. Bonds5

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

N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 133398081) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID133398081
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC NameN-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCS(=O)(=O)CCc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C19H21N3O2S2/c1-26(23,24)11-10-13-6-8-14(9-7-13)22-18-17-15-4-2-3-5-16(15)25-19(17)21-12-20-18/h6-9,12H,2-5,10-11H2,1H3,(H,20,21,22)
InChIKeyDOTMXCWLWXKUBN-UHFFFAOYSA-N
XLogP3.90
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 713708
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide
CID 2456543
N-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 951473
N-[2-[4-(methylamino)phenyl]ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 143887499
1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea
CID 21011549
N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2566261
N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133344205
N-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 831273
N-[2-(4-chlorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2125540
N-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133398054
N-(3-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635683

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 133398081) is N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CS(=O)(=O)CCc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is DOTMXCWLWXKUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-26(23,24)11-10-13-6-8-14(9-7-13)22-18-17-15-4-2-3-5-16(15)25-19(17)21-12-20-18/h6-9,12H,2-5,10-11H2,1H3,(H,20,21,22).
What are the key properties of N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 387.53 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133398081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).