7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C16H16N4S — CID 123722456

IUPAC7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESCC/N=C/C=C(C)c1ccc2c(c1)sc1c(N)ncnc12
InChIInChI=1S/C16H16N4S/c1-3-18-7-6-10(2)11-4-5-12-13(8-11)21-15-14(12)19-9-20-16(15)17/h4-9H,3H2,1-2H3,(H2,17,19,20)/b10-6?,18-7+
InChIKeyXIKRZKNALXGDSZ-VANOIYOHSA-N
MW296.40 g/mol
LogP3.92
Rot. Bonds3

About 7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine

7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 123722456) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID123722456
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESCC/N=C/C=C(C)c1ccc2c(c1)sc1c(N)ncnc12
InChIInChI=1S/C16H16N4S/c1-3-18-7-6-10(2)11-4-5-12-13(8-11)21-15-14(12)19-9-20-16(15)17/h4-9H,3H2,1-2H3,(H2,17,19,20)/b10-6?,18-7+
InChIKeyXIKRZKNALXGDSZ-VANOIYOHSA-N
XLogP3.92
TPSA64.16 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 ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 123722456) is 7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine is CC/N=C/C=C(C)c1ccc2c(c1)sc1c(N)ncnc12.
What is the InChIKey of 7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is XIKRZKNALXGDSZ-VANOIYOHSA-N. The full InChI is InChI=1S/C16H16N4S/c1-3-18-7-6-10(2)11-4-5-12-13(8-11)21-15-14(12)19-9-20-16(15)17/h4-9H,3H2,1-2H3,(H2,17,19,20)/b10-6?,18-7+.
What are the key properties of 7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 296.40 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 123722456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).