2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-dimethylethanamine

C19H25N5S2 — CID 3838161

IUPAC2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-dimethylethanamine
SMILESCc1cc(C)n(-c2nc(SCCN(C)C)c3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C19H25N5S2/c1-12-11-13(2)24(22-12)19-20-17(25-10-9-23(3)4)16-14-7-5-6-8-15(14)26-18(16)21-19/h11H,5-10H2,1-4H3
InChIKeyPRCHRZJMNMMUBL-UHFFFAOYSA-N
MW387.58 g/mol
LogP4.03
Rot. Bonds5

About 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-dimethylethanamine

2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-dimethylethanamine (PubChem CID 3838161) has the molecular formula C19H25N5S2 and a molecular weight of 387.58 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-dimethylethanamine
PubChem CID3838161
Molecular FormulaC19H25N5S2
Molecular Weight387.58 g/mol
Exact Mass387.16
IUPAC Name2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-dimethylethanamine
SMILESCc1cc(C)n(-c2nc(SCCN(C)C)c3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C19H25N5S2/c1-12-11-13(2)24(22-12)19-20-17(25-10-9-23(3)4)16-14-7-5-6-8-15(14)26-18(16)21-19/h11H,5-10H2,1-4H3
InChIKeyPRCHRZJMNMMUBL-UHFFFAOYSA-N
XLogP4.03
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-dimethylethanamine (CID 3838161) is 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-dimethylethanamine is Cc1cc(C)n(-c2nc(SCCN(C)C)c3c4c(sc3n2)CCCC4)n1.
What is the InChIKey of 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-dimethylethanamine?
The InChIKey is PRCHRZJMNMMUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5S2/c1-12-11-13(2)24(22-12)19-20-17(25-10-9-23(3)4)16-14-7-5-6-8-15(14)26-18(16)21-19/h11H,5-10H2,1-4H3.
What are the key properties of 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-dimethylethanamine?
2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-dimethylethanamine has a molecular weight of 387.58 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-dimethylethanamine is sourced from PubChem (CID 3838161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).