1-methyliodanuidyl-N-[(E)-2-methyl-3-[3-[(2-methyliodanuidyl-1,3-thiazol-5-yl)methyl]-5-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]prop-1-enyl]methanethioamide

C19H28I2N6S3-2 — CID 163791342

About 1-methyliodanuidyl-N-[(E)-2-methyl-3-[3-[(2-methyliodanuidyl-1,3-thiazol-5-yl)methyl]-5-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]prop-1-enyl]methanethioamide

1-methyliodanuidyl-N-[(E)-2-methyl-3-[3-[(2-methyliodanuidyl-1,3-thiazol-5-yl)methyl]-5-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]prop-1-enyl]methanethioamide (PubChem CID 163791342) has the molecular formula C19H28I2N6S3-2 and a molecular weight of 690.48 g/mol. Its IUPAC name is 1-methyliodanuidyl-N-[(E)-2-methyl-3-[3-[(2-methyliodanuidyl-1,3-thiazol-5-yl)methyl]-5-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]prop-1-enyl]methanethioamide.

Molecular Properties

• Compound Name: 1-methyliodanuidyl-N-[(E)-2-methyl-3-[3-[(2-methyliodanuidyl-1,3-thiazol-5-yl)methyl]-5-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]prop-1-enyl]methanethioamide
• PubChem CID: 163791342
• Molecular Formula: C19H28I2N6S3-2
• Molecular Weight: 690.48 g/mol
• Exact Mass: 689.96
• IUPAC Name: 1-methyliodanuidyl-N-[(E)-2-methyl-3-[3-[(2-methyliodanuidyl-1,3-thiazol-5-yl)methyl]-5-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]prop-1-enyl]methanethioamide
• SMILES: C[I-]C(=S)N/C=C(\C)CN1CN(Cc2cnc(C)s2)CN(Cc2cnc([I-]C)s2)C1
• InChI: InChI=1S/C19H28I2N6S3/c1-14(5-23-18(28)20-3)8-25-11-26(9-16-6-22-15(2)29-16)13-27(12-25)10-17-7-24-19(21-4)30-17/h5-7H,8-13H2,1-4H3,(H,23,28)/q-2/b14-5+
• InChIKey: RMEDHKUNLSJUSP-LHHJGKSTSA-N
• XLogP: -3.21
• TPSA: 47.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.48
LogP ≤ 5	-3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyliodanuidyl-N-[(E)-2-methyl-3-[3-[(2-methyliodanuidyl-1,3-thiazol-5-yl)methyl]-5-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]prop-1-enyl]methanethioamide?

The IUPAC name of 1-methyliodanuidyl-N-[(E)-2-methyl-3-[3-[(2-methyliodanuidyl-1,3-thiazol-5-yl)methyl]-5-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]prop-1-enyl]methanethioamide (CID 163791342) is 1-methyliodanuidyl-N-[(E)-2-methyl-3-[3-[(2-methyliodanuidyl-1,3-thiazol-5-yl)methyl]-5-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]prop-1-enyl]methanethioamide.

What is the SMILES notation for 1-methyliodanuidyl-N-[(E)-2-methyl-3-[3-[(2-methyliodanuidyl-1,3-thiazol-5-yl)methyl]-5-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]prop-1-enyl]methanethioamide?

The canonical SMILES for 1-methyliodanuidyl-N-[(E)-2-methyl-3-[3-[(2-methyliodanuidyl-1,3-thiazol-5-yl)methyl]-5-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]prop-1-enyl]methanethioamide is C[I-]C(=S)N/C=C(\C)CN1CN(Cc2cnc(C)s2)CN(Cc2cnc([I-]C)s2)C1.

What is the InChIKey of 1-methyliodanuidyl-N-[(E)-2-methyl-3-[3-[(2-methyliodanuidyl-1,3-thiazol-5-yl)methyl]-5-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]prop-1-enyl]methanethioamide?

The InChIKey is RMEDHKUNLSJUSP-LHHJGKSTSA-N. The full InChI is InChI=1S/C19H28I2N6S3/c1-14(5-23-18(28)20-3)8-25-11-26(9-16-6-22-15(2)29-16)13-27(12-25)10-17-7-24-19(21-4)30-17/h5-7H,8-13H2,1-4H3,(H,23,28)/q-2/b14-5+.

What are the key properties of 1-methyliodanuidyl-N-[(E)-2-methyl-3-[3-[(2-methyliodanuidyl-1,3-thiazol-5-yl)methyl]-5-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]prop-1-enyl]methanethioamide?

1-methyliodanuidyl-N-[(E)-2-methyl-3-[3-[(2-methyliodanuidyl-1,3-thiazol-5-yl)methyl]-5-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]prop-1-enyl]methanethioamide has a molecular weight of 690.48 g/mol, XLogP of -3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyliodanuidyl-N-[(E)-2-methyl-3-[3-[(2-methyliodanuidyl-1,3-thiazol-5-yl)methyl]-5-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]prop-1-enyl]methanethioamide is sourced from PubChem (CID 163791342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).