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

C16H16N6S — CID 134138940

IUPACN-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC/C(=N\Nc1ncnc2sc3c(c12)CCCC3)c1cnccn1
InChIInChI=1S/C16H16N6S/c1-10(12-8-17-6-7-18-12)21-22-15-14-11-4-2-3-5-13(11)23-16(14)20-9-19-15/h6-9H,2-5H2,1H3,(H,19,20,22)/b21-10+
InChIKeyTUYXBDJVSHGIJT-UFFVCSGVSA-N
MW324.41 g/mol
LogP3.20
Rot. Bonds3

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

N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 134138940) has the molecular formula C16H16N6S and a molecular weight of 324.41 g/mol. Its IUPAC name is N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID134138940
Molecular FormulaC16H16N6S
Molecular Weight324.41 g/mol
Exact Mass324.12
IUPAC NameN-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC/C(=N\Nc1ncnc2sc3c(c12)CCCC3)c1cnccn1
InChIInChI=1S/C16H16N6S/c1-10(12-8-17-6-7-18-12)21-22-15-14-11-4-2-3-5-13(11)23-16(14)20-9-19-15/h6-9H,2-5H2,1H3,(H,19,20,22)/b21-10+
InChIKeyTUYXBDJVSHGIJT-UFFVCSGVSA-N
XLogP3.20
TPSA75.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 134138940) is N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is C/C(=N\Nc1ncnc2sc3c(c12)CCCC3)c1cnccn1.
What is the InChIKey of N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is TUYXBDJVSHGIJT-UFFVCSGVSA-N. The full InChI is InChI=1S/C16H16N6S/c1-10(12-8-17-6-7-18-12)21-22-15-14-11-4-2-3-5-13(11)23-16(14)20-9-19-15/h6-9H,2-5H2,1H3,(H,19,20,22)/b21-10+.
What are the key properties of N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 324.41 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134138940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).