4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile

C19H17N3S2 — CID 82032218

IUPAC4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
SMILESCC1CCc2c(sc3ncnc(SCc4ccc(C#N)cc4)c23)C1
InChIInChI=1S/C19H17N3S2/c1-12-2-7-15-16(8-12)24-19-17(15)18(21-11-22-19)23-10-14-5-3-13(9-20)4-6-14/h3-6,11-12H,2,7-8,10H2,1H3
InChIKeySOIBDNZOUUSIMA-UHFFFAOYSA-N
MW351.50 g/mol
LogP4.98
Rot. Bonds3

About 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile

4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile (PubChem CID 82032218) has the molecular formula C19H17N3S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
PubChem CID82032218
Molecular FormulaC19H17N3S2
Molecular Weight351.50 g/mol
Exact Mass351.09
IUPAC Name4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
SMILESCC1CCc2c(sc3ncnc(SCc4ccc(C#N)cc4)c23)C1
InChIInChI=1S/C19H17N3S2/c1-12-2-7-15-16(8-12)24-19-17(15)18(21-11-22-19)23-10-14-5-3-13(9-20)4-6-14/h3-6,11-12H,2,7-8,10H2,1H3
InChIKeySOIBDNZOUUSIMA-UHFFFAOYSA-N
XLogP4.98
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile with MolForge

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Related Compounds

4-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 44636113
methyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoate
CID 44638046
7-methyl-4-(3-methylbutylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4557937
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetic acid
CID 724892
(2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile
CID 7637420
N-(3-cyanothiophen-2-yl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 7637357
4-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 731473
4-[3-(4-chlorophenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 44639743
N,N-bis(2-cyanoethyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 7637368
(4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7747557
cyclopentyl 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 44639454
1-(4-chlorophenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 1189825

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile (CID 82032218) is 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile is CC1CCc2c(sc3ncnc(SCc4ccc(C#N)cc4)c23)C1.
What is the InChIKey of 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile?
The InChIKey is SOIBDNZOUUSIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3S2/c1-12-2-7-15-16(8-12)24-19-17(15)18(21-11-22-19)23-10-14-5-3-13(9-20)4-6-14/h3-6,11-12H,2,7-8,10H2,1H3.
What are the key properties of 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile?
4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile has a molecular weight of 351.50 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 82032218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).