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

C19H18N2O2S2 — CID 1177212

IUPAC4-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(SCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C19H18N2O2S2/c1-11-20-18(17-13-4-2-3-5-16(13)25-19(17)21-11)24-9-12-6-7-14-15(8-12)23-10-22-14/h6-8H,2-5,9-10H2,1H3
InChIKeyFXBHPXHQLJAGRI-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.90
Rot. Bonds3

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

4-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 1177212) has the molecular formula C19H18N2O2S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID1177212
Molecular FormulaC19H18N2O2S2
Molecular Weight370.50 g/mol
Exact Mass370.08
IUPAC Name4-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(SCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C19H18N2O2S2/c1-11-20-18(17-13-4-2-3-5-16(13)25-19(17)21-11)24-9-12-6-7-14-15(8-12)23-10-22-14/h6-8H,2-5,9-10H2,1H3
InChIKeyFXBHPXHQLJAGRI-UHFFFAOYSA-N
XLogP4.90
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 1177212) is 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1nc(SCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is FXBHPXHQLJAGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S2/c1-11-20-18(17-13-4-2-3-5-16(13)25-19(17)21-11)24-9-12-6-7-14-15(8-12)23-10-22-14/h6-8H,2-5,9-10H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 370.50 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 1177212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).