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

C17H18N6S — CID 134156491

IUPAC2-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC/C(=N\Nc1nc(C)nc2sc3c(c12)CCCC3)c1cnccn1
InChIInChI=1S/C17H18N6S/c1-10(13-9-18-7-8-19-13)22-23-16-15-12-5-3-4-6-14(12)24-17(15)21-11(2)20-16/h7-9H,3-6H2,1-2H3,(H,20,21,23)/b22-10+
InChIKeyIIAOGLNJKRNMSO-LSHDLFTRSA-N
MW338.44 g/mol
LogP3.50
Rot. Bonds3

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

2-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 134156491) has the molecular formula C17H18N6S and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID134156491
Molecular FormulaC17H18N6S
Molecular Weight338.44 g/mol
Exact Mass338.13
IUPAC Name2-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC/C(=N\Nc1nc(C)nc2sc3c(c12)CCCC3)c1cnccn1
InChIInChI=1S/C17H18N6S/c1-10(13-9-18-7-8-19-13)22-23-16-15-12-5-3-4-6-14(12)24-17(15)21-11(2)20-16/h7-9H,3-6H2,1-2H3,(H,20,21,23)/b22-10+
InChIKeyIIAOGLNJKRNMSO-LSHDLFTRSA-N
XLogP3.50
TPSA75.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.50
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 2-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 134156491) is 2-methyl-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 2-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is C/C(=N\Nc1nc(C)nc2sc3c(c12)CCCC3)c1cnccn1.
What is the InChIKey of 2-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is IIAOGLNJKRNMSO-LSHDLFTRSA-N. The full InChI is InChI=1S/C17H18N6S/c1-10(13-9-18-7-8-19-13)22-23-16-15-12-5-3-4-6-14(12)24-17(15)21-11(2)20-16/h7-9H,3-6H2,1-2H3,(H,20,21,23)/b22-10+.
What are the key properties of 2-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 338.44 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(E)-1-pyrazin-2-ylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134156491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).