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

C18H17N3O2S — CID 1186316

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1nc(NCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C18H17N3O2S/c1-2-4-15-12(3-1)16-17(20-9-21-18(16)24-15)19-8-11-5-6-13-14(7-11)23-10-22-13/h5-7,9H,1-4,8,10H2,(H,19,20,21)
InChIKeyBJAUWDNYSRMCDJ-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.91
Rot. Bonds3

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

N-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 1186316) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID1186316
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1nc(NCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C18H17N3O2S/c1-2-4-15-12(3-1)16-17(20-9-21-18(16)24-15)19-8-11-5-6-13-14(7-11)23-10-22-13/h5-7,9H,1-4,8,10H2,(H,19,20,21)
InChIKeyBJAUWDNYSRMCDJ-UHFFFAOYSA-N
XLogP3.91
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 1186316) is N-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is c1nc(NCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BJAUWDNYSRMCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-2-4-15-12(3-1)16-17(20-9-21-18(16)24-15)19-8-11-5-6-13-14(7-11)23-10-22-13/h5-7,9H,1-4,8,10H2,(H,19,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 339.42 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 1186316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).