N-benzyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C17H13N3S — CID 5328399

IUPACN-benzyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESc1ccc(CNc2ncnc3c2sc2ccccc23)cc1
InChIInChI=1S/C17H13N3S/c1-2-6-12(7-3-1)10-18-17-16-15(19-11-20-17)13-8-4-5-9-14(13)21-16/h1-9,11H,10H2,(H,18,19,20)
InChIKeyXJRQKMJYHWKOOV-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.46
Rot. Bonds3

About N-benzyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine

N-benzyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 5328399) has the molecular formula C17H13N3S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-benzyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID5328399
Molecular FormulaC17H13N3S
Molecular Weight291.38 g/mol
Exact Mass291.08
IUPAC NameN-benzyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESc1ccc(CNc2ncnc3c2sc2ccccc23)cc1
InChIInChI=1S/C17H13N3S/c1-2-6-12(7-3-1)10-18-17-16-15(19-11-20-17)13-8-4-5-9-14(13)21-16/h1-9,11H,10H2,(H,18,19,20)
InChIKeyXJRQKMJYHWKOOV-UHFFFAOYSA-N
XLogP4.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 5328399) is N-benzyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine is c1ccc(CNc2ncnc3c2sc2ccccc23)cc1.
What is the InChIKey of N-benzyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is XJRQKMJYHWKOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3S/c1-2-6-12(7-3-1)10-18-17-16-15(19-11-20-17)13-8-4-5-9-14(13)21-16/h1-9,11H,10H2,(H,18,19,20).
What are the key properties of N-benzyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
N-benzyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 291.38 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 5328399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).