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

C16H13N5S2 — CID 753622

IUPACN-(2,1,3-benzothiadiazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1cc(Nc2ncnc3sc4c(c23)CCCC4)c2nsnc2c1
InChIInChI=1S/C16H13N5S2/c1-2-7-12-9(4-1)13-15(17-8-18-16(13)22-12)19-10-5-3-6-11-14(10)21-23-20-11/h3,5-6,8H,1-2,4,7H2,(H,17,18,19)
InChIKeyVDDSJNZVWWFJET-UHFFFAOYSA-N
MW339.45 g/mol
LogP4.32
Rot. Bonds2

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

N-(2,1,3-benzothiadiazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 753622) has the molecular formula C16H13N5S2 and a molecular weight of 339.45 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID753622
Molecular FormulaC16H13N5S2
Molecular Weight339.45 g/mol
Exact Mass339.06
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1cc(Nc2ncnc3sc4c(c23)CCCC4)c2nsnc2c1
InChIInChI=1S/C16H13N5S2/c1-2-7-12-9(4-1)13-15(17-8-18-16(13)22-12)19-10-5-3-6-11-14(10)21-23-20-11/h3,5-6,8H,1-2,4,7H2,(H,17,18,19)
InChIKeyVDDSJNZVWWFJET-UHFFFAOYSA-N
XLogP4.32
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 753622) is N-(2,1,3-benzothiadiazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is c1cc(Nc2ncnc3sc4c(c23)CCCC4)c2nsnc2c1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VDDSJNZVWWFJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S2/c1-2-7-12-9(4-1)13-15(17-8-18-16(13)22-12)19-10-5-3-6-11-14(10)21-23-20-11/h3,5-6,8H,1-2,4,7H2,(H,17,18,19).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(2,1,3-benzothiadiazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 339.45 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 753622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).