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

C54H65Cl6N29O9S3 — CID 172921431

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

N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide (PubChem CID 172921431) has the molecular formula C54H65Cl6N29O9S3 and a molecular weight of 1573.23 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide.

Molecular Properties

• Compound Name: N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
• PubChem CID: 172921431
• Molecular Formula: C54H65Cl6N29O9S3
• Molecular Weight: 1573.23 g/mol
• Exact Mass: 1569.28
• IUPAC Name: N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
• SMILES: C/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.CN/C(=N\[N+](=O)[O-])N(C)Cc1ccc(Cl)nc1.CN/C(=N\[N+](=O)[O-])NCc1ccc(Cl)nc1.CN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1.CN1COCN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-].N#C/N=C1\SCCN1Cc1ccc(Cl)nc1
• InChI: InChI=1S/C10H9ClN4S.C10H11ClN4.C9H13ClN6O2S.C9H12ClN5O2.C8H10ClN5O3S.C8H10ClN5O2/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12;1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9;1-13-5-14(2)9(12-16(17)18)15(6-13)4-7-3-11-8(10)19-7;1-11-9(13-15(16)17)14(2)6-7-3-4-8(10)12-5-7;1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6;1-10-8(13-14(15)16)12-5-6-2-3-7(9)11-4-6/h1-2,5H,3-4,6H2;3-5H,6H2,1-2H3;3H,4-6H2,1-2H3;3-5H,6H2,1-2H3,(H,11,13);2H,3-5H2,1H3;2-4H,5H2,1H3,(H2,10,12,13)/b14-10-;14-8+;12-9+;;11-8+
• InChIKey: UUMROPPSYIDRSC-BGULNWIXSA-N
• XLogP: 7.67
• TPSA: 442.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1573.23
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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

The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide (CID 172921431) is N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide.

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

The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide is C/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.CN/C(=N\[N+](=O)[O-])N(C)Cc1ccc(Cl)nc1.CN/C(=N\[N+](=O)[O-])NCc1ccc(Cl)nc1.CN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1.CN1COCN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-].N#C/N=C1\SCCN1Cc1ccc(Cl)nc1.

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

The InChIKey is UUMROPPSYIDRSC-BGULNWIXSA-N. The full InChI is InChI=1S/C10H9ClN4S.C10H11ClN4.C9H13ClN6O2S.C9H12ClN5O2.C8H10ClN5O3S.C8H10ClN5O2/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12;1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9;1-13-5-14(2)9(12-16(17)18)15(6-13)4-7-3-11-8(10)19-7;1-11-9(13-15(16)17)14(2)6-7-3-4-8(10)12-5-7;1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6;1-10-8(13-14(15)16)12-5-6-2-3-7(9)11-4-6/h1-2,5H,3-4,6H2;3-5H,6H2,1-2H3;3H,4-6H2,1-2H3;3-5H,6H2,1-2H3,(H,11,13);2H,3-5H2,1H3;2-4H,5H2,1H3,(H2,10,12,13)/b14-10-;14-8+;12-9+;;11-8+;.

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

N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide has a molecular weight of 1573.23 g/mol, XLogP of 7.67, 16 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide is sourced from PubChem (CID 172921431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).