4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C16H18N4S — CID 2918677

IUPAC4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1cc(C)n(-c2ncnc3sc4c(c23)CC(C)CC4)n1
InChIInChI=1S/C16H18N4S/c1-9-4-5-13-12(6-9)14-15(17-8-18-16(14)21-13)20-11(3)7-10(2)19-20/h7-9H,4-6H2,1-3H3
InChIKeyKBWWBGZFDVHMLR-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.62
Rot. Bonds1

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

4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 2918677) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID2918677
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1cc(C)n(-c2ncnc3sc4c(c23)CC(C)CC4)n1
InChIInChI=1S/C16H18N4S/c1-9-4-5-13-12(6-9)14-15(17-8-18-16(14)21-13)20-11(3)7-10(2)19-20/h7-9H,4-6H2,1-3H3
InChIKeyKBWWBGZFDVHMLR-UHFFFAOYSA-N
XLogP3.62
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 2918677) is 4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1cc(C)n(-c2ncnc3sc4c(c23)CC(C)CC4)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is KBWWBGZFDVHMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-9-4-5-13-12(6-9)14-15(17-8-18-16(14)21-13)20-11(3)7-10(2)19-20/h7-9H,4-6H2,1-3H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 298.42 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 2918677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).