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

C16H16N4S — CID 941960

IUPACN-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1cncc(CNc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C16H16N4S/c1-2-6-13-12(5-1)14-15(19-10-20-16(14)21-13)18-9-11-4-3-7-17-8-11/h3-4,7-8,10H,1-2,5-6,9H2,(H,18,19,20)
InChIKeySBKUMQIGXVCLKD-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.58
Rot. Bonds3

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

N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 941960) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID941960
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC NameN-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1cncc(CNc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C16H16N4S/c1-2-6-13-12(5-1)14-15(19-10-20-16(14)21-13)18-9-11-4-3-7-17-8-11/h3-4,7-8,10H,1-2,5-6,9H2,(H,18,19,20)
InChIKeySBKUMQIGXVCLKD-UHFFFAOYSA-N
XLogP3.58
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 941960) is N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is c1cncc(CNc2ncnc3sc4c(c23)CCCC4)c1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SBKUMQIGXVCLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-2-6-13-12(5-1)14-15(19-10-20-16(14)21-13)18-9-11-4-3-7-17-8-11/h3-4,7-8,10H,1-2,5-6,9H2,(H,18,19,20).
What are the key properties of N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 296.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 941960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).