[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]cyanamide;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine

C₂₆H₂₇Cl₃N₁₄O₂S₂ — CID 172986850

About [1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]cyanamide;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine

[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]cyanamide;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine (PubChem CID 172986850) has the molecular formula C₂₆H₂₇Cl₃N₁₄O₂S₂ and a molecular weight of 738.09 g/mol. Its IUPAC name is [1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]cyanamide;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine.

Molecular Properties

• Compound Name: [1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]cyanamide;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine
• PubChem CID: 172986850
• Molecular Formula: C₂₆H₂₇Cl₃N₁₄O₂S₂
• Molecular Weight: 738.09 g/mol
• Exact Mass: 736.09
• IUPAC Name: [1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]cyanamide;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine
• SMILES: CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1.N#C/N=C1\SCCN1Cc1ccc(Cl)nc1.N#CNC1=NCCN1Cc1ccc(Cl)nc1
• InChI: InChI=1S/C10H10ClN5.C10H9ClN4S.C6H8ClN5O2S/c11-9-2-1-8(5-14-9)6-16-4-3-13-10(16)15-7-12;11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12;1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h1-2,5H,3-4,6H2,(H,13,15);1-2,5H,3-4,6H2;2H,3H2,1H3,(H2,8,10,11)/b;14-10-
• InChIKey: HJBUCPWCPVLIER-KMEADCNMSA-N
• XLogP: 3.75
• TPSA: 209.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.09
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]cyanamide;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine?

The IUPAC name of [1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]cyanamide;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine (CID 172986850) is [1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]cyanamide;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine.

What is the SMILES notation for [1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]cyanamide;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine?

The canonical SMILES for [1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]cyanamide;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine is CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1.N#C/N=C1\SCCN1Cc1ccc(Cl)nc1.N#CNC1=NCCN1Cc1ccc(Cl)nc1.

What is the InChIKey of [1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]cyanamide;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine?

The InChIKey is HJBUCPWCPVLIER-KMEADCNMSA-N. The full InChI is InChI=1S/C10H10ClN5.C10H9ClN4S.C6H8ClN5O2S/c11-9-2-1-8(5-14-9)6-16-4-3-13-10(16)15-7-12;11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12;1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h1-2,5H,3-4,6H2,(H,13,15);1-2,5H,3-4,6H2;2H,3H2,1H3,(H2,8,10,11)/b;14-10-;.

What are the key properties of [1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]cyanamide;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine?

[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]cyanamide;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine has a molecular weight of 738.09 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]cyanamide;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine is sourced from PubChem (CID 172986850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172986850 — identifiers, structure, computed properties (public domain)

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