5-imino-4-methanimidoyl-7,7-dimethyl-N-(4-methylpyrimidin-2-yl)-4,6-dihydro-1,3-benzothiazol-2-amine

C15H18N6S — CID 123835054

IUPAC5-imino-4-methanimidoyl-7,7-dimethyl-N-(4-methylpyrimidin-2-yl)-4,6-dihydro-1,3-benzothiazol-2-amine
SMILES[H]/N=C/C1/C(=N/[H])CC(C)(C)c2sc(Nc3nccc(C)n3)nc21
InChIInChI=1S/C15H18N6S/c1-8-4-5-18-13(19-8)21-14-20-11-9(7-16)10(17)6-15(2,3)12(11)22-14/h4-5,7,9,16-17H,6H2,1-3H3,(H,18,19,20,21)/b16-7+,17-10+
InChIKeyAUYFUEHYYKWNHF-CHGLLVKUSA-N
MW314.42 g/mol
LogP3.42
Rot. Bonds3

About 5-imino-4-methanimidoyl-7,7-dimethyl-N-(4-methylpyrimidin-2-yl)-4,6-dihydro-1,3-benzothiazol-2-amine

5-imino-4-methanimidoyl-7,7-dimethyl-N-(4-methylpyrimidin-2-yl)-4,6-dihydro-1,3-benzothiazol-2-amine (PubChem CID 123835054) has the molecular formula C15H18N6S and a molecular weight of 314.42 g/mol. Its IUPAC name is 5-imino-4-methanimidoyl-7,7-dimethyl-N-(4-methylpyrimidin-2-yl)-4,6-dihydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-imino-4-methanimidoyl-7,7-dimethyl-N-(4-methylpyrimidin-2-yl)-4,6-dihydro-1,3-benzothiazol-2-amine
PubChem CID123835054
Molecular FormulaC15H18N6S
Molecular Weight314.42 g/mol
Exact Mass314.13
IUPAC Name5-imino-4-methanimidoyl-7,7-dimethyl-N-(4-methylpyrimidin-2-yl)-4,6-dihydro-1,3-benzothiazol-2-amine
SMILES[H]/N=C/C1/C(=N/[H])CC(C)(C)c2sc(Nc3nccc(C)n3)nc21
InChIInChI=1S/C15H18N6S/c1-8-4-5-18-13(19-8)21-14-20-11-9(7-16)10(17)6-15(2,3)12(11)22-14/h4-5,7,9,16-17H,6H2,1-3H3,(H,18,19,20,21)/b16-7+,17-10+
InChIKeyAUYFUEHYYKWNHF-CHGLLVKUSA-N
XLogP3.42
TPSA98.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-imino-4-methanimidoyl-7,7-dimethyl-N-(4-methylpyrimidin-2-yl)-4,6-dihydro-1,3-benzothiazol-2-amine?
The IUPAC name of 5-imino-4-methanimidoyl-7,7-dimethyl-N-(4-methylpyrimidin-2-yl)-4,6-dihydro-1,3-benzothiazol-2-amine (CID 123835054) is 5-imino-4-methanimidoyl-7,7-dimethyl-N-(4-methylpyrimidin-2-yl)-4,6-dihydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-imino-4-methanimidoyl-7,7-dimethyl-N-(4-methylpyrimidin-2-yl)-4,6-dihydro-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-imino-4-methanimidoyl-7,7-dimethyl-N-(4-methylpyrimidin-2-yl)-4,6-dihydro-1,3-benzothiazol-2-amine is [H]/N=C/C1/C(=N/[H])CC(C)(C)c2sc(Nc3nccc(C)n3)nc21.
What is the InChIKey of 5-imino-4-methanimidoyl-7,7-dimethyl-N-(4-methylpyrimidin-2-yl)-4,6-dihydro-1,3-benzothiazol-2-amine?
The InChIKey is AUYFUEHYYKWNHF-CHGLLVKUSA-N. The full InChI is InChI=1S/C15H18N6S/c1-8-4-5-18-13(19-8)21-14-20-11-9(7-16)10(17)6-15(2,3)12(11)22-14/h4-5,7,9,16-17H,6H2,1-3H3,(H,18,19,20,21)/b16-7+,17-10+.
What are the key properties of 5-imino-4-methanimidoyl-7,7-dimethyl-N-(4-methylpyrimidin-2-yl)-4,6-dihydro-1,3-benzothiazol-2-amine?
5-imino-4-methanimidoyl-7,7-dimethyl-N-(4-methylpyrimidin-2-yl)-4,6-dihydro-1,3-benzothiazol-2-amine has a molecular weight of 314.42 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-4-methanimidoyl-7,7-dimethyl-N-(4-methylpyrimidin-2-yl)-4,6-dihydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 123835054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).