1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylethanimidamide;(NE)-N-[3-methyl-5-(oxolan-3-ylmethyl)-1,3,5-oxadiazinan-4-ylidene]nitramide

C26H37Cl2N13O6S — CID 172933184

About 1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylethanimidamide;(NE)-N-[3-methyl-5-(oxolan-3-ylmethyl)-1,3,5-oxadiazinan-4-ylidene]nitramide

1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylethanimidamide;(NE)-N-[3-methyl-5-(oxolan-3-ylmethyl)-1,3,5-oxadiazinan-4-ylidene]nitramide (PubChem CID 172933184) has the molecular formula C26H37Cl2N13O6S and a molecular weight of 730.64 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylethanimidamide;(NE)-N-[3-methyl-5-(oxolan-3-ylmethyl)-1,3,5-oxadiazinan-4-ylidene]nitramide.

Molecular Properties

• Compound Name: 1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylethanimidamide;(NE)-N-[3-methyl-5-(oxolan-3-ylmethyl)-1,3,5-oxadiazinan-4-ylidene]nitramide
• PubChem CID: 172933184
• Molecular Formula: C26H37Cl2N13O6S
• Molecular Weight: 730.64 g/mol
• Exact Mass: 729.21
• IUPAC Name: 1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylethanimidamide;(NE)-N-[3-methyl-5-(oxolan-3-ylmethyl)-1,3,5-oxadiazinan-4-ylidene]nitramide
• SMILES: C/C(=N\C#N)N(C)Cc1cnc(Cl)s1.CN/C(=N\[N+](=O)[O-])N(C)Cc1ccc(Cl)nc1.CN1COCN(CC2CCOC2)/C1=N/[N+](=O)[O-]
• InChI: InChI=1S/C9H12ClN5O2.C9H16N4O4.C8H9ClN4S/c1-11-9(13-15(16)17)14(2)6-7-3-4-8(10)12-5-7;1-11-6-17-7-12(9(11)10-13(14)15)4-8-2-3-16-5-8;1-6(12-5-10)13(2)4-7-3-11-8(9)14-7/h3-5H,6H2,1-2H3,(H,11,13);8H,2-7H2,1H3;3H,4H2,1-2H3/b;10-9+;12-6+
• InChIKey: BKWROXRQJRBSNK-QDINGLNRSA-N
• XLogP: 2.81
• TPSA: 216.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.64
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylethanimidamide;(NE)-N-[3-methyl-5-(oxolan-3-ylmethyl)-1,3,5-oxadiazinan-4-ylidene]nitramide?

The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylethanimidamide;(NE)-N-[3-methyl-5-(oxolan-3-ylmethyl)-1,3,5-oxadiazinan-4-ylidene]nitramide (CID 172933184) is 1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylethanimidamide;(NE)-N-[3-methyl-5-(oxolan-3-ylmethyl)-1,3,5-oxadiazinan-4-ylidene]nitramide.

What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylethanimidamide;(NE)-N-[3-methyl-5-(oxolan-3-ylmethyl)-1,3,5-oxadiazinan-4-ylidene]nitramide?

The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylethanimidamide;(NE)-N-[3-methyl-5-(oxolan-3-ylmethyl)-1,3,5-oxadiazinan-4-ylidene]nitramide is C/C(=N\C#N)N(C)Cc1cnc(Cl)s1.CN/C(=N\[N+](=O)[O-])N(C)Cc1ccc(Cl)nc1.CN1COCN(CC2CCOC2)/C1=N/[N+](=O)[O-].

What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylethanimidamide;(NE)-N-[3-methyl-5-(oxolan-3-ylmethyl)-1,3,5-oxadiazinan-4-ylidene]nitramide?

The InChIKey is BKWROXRQJRBSNK-QDINGLNRSA-N. The full InChI is InChI=1S/C9H12ClN5O2.C9H16N4O4.C8H9ClN4S/c1-11-9(13-15(16)17)14(2)6-7-3-4-8(10)12-5-7;1-11-6-17-7-12(9(11)10-13(14)15)4-8-2-3-16-5-8;1-6(12-5-10)13(2)4-7-3-11-8(9)14-7/h3-5H,6H2,1-2H3,(H,11,13);8H,2-7H2,1H3;3H,4H2,1-2H3/b;10-9+;12-6+.

What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylethanimidamide;(NE)-N-[3-methyl-5-(oxolan-3-ylmethyl)-1,3,5-oxadiazinan-4-ylidene]nitramide?

1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylethanimidamide;(NE)-N-[3-methyl-5-(oxolan-3-ylmethyl)-1,3,5-oxadiazinan-4-ylidene]nitramide has a molecular weight of 730.64 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-methylethanimidamide;(NE)-N-[3-methyl-5-(oxolan-3-ylmethyl)-1,3,5-oxadiazinan-4-ylidene]nitramide is sourced from PubChem (CID 172933184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).