[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitroethanimidamide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine

C23H30Cl2N12O5S2 — CID 136659602

About [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitroethanimidamide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine

[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitroethanimidamide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine (PubChem CID 136659602) has the molecular formula C23H30Cl2N12O5S2 and a molecular weight of 689.61 g/mol. Its IUPAC name is [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitroethanimidamide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitroethanimidamide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine
• PubChem CID: 136659602
• Molecular Formula: C23H30Cl2N12O5S2
• Molecular Weight: 689.61 g/mol
• Exact Mass: 688.13
• IUPAC Name: [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitroethanimidamide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine
• SMILES: C/C(=N/[N+](=O)[O-])NCc1cnc(Cl)s1.CN/C(=N/[N+](=O)[O-])NCC1CCOC1.N#C/N=C1\SCCN1Cc1ccc(Cl)nc1
• InChI: InChI=1S/C10H9ClN4S.C7H14N4O3.C6H7ClN4O2S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12;1-8-7(10-11(12)13)9-4-6-2-3-14-5-6;1-4(10-11(12)13)8-2-5-3-9-6(7)14-5/h1-2,5H,3-4,6H2;6H,2-5H2,1H3,(H2,8,9,10);3H,2H2,1H3,(H,8,10)/b14-10-
• InChIKey: JIAFPMMUCCTPMG-UFMFWQRBSA-N
• XLogP: 3.00
• TPSA: 221.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.61
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
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 [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitroethanimidamide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine?

The IUPAC name of [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitroethanimidamide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine (CID 136659602) is [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitroethanimidamide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine.

What is the SMILES notation for [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitroethanimidamide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine?

The canonical SMILES for [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitroethanimidamide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine is C/C(=N/[N+](=O)[O-])NCc1cnc(Cl)s1.CN/C(=N/[N+](=O)[O-])NCC1CCOC1.N#C/N=C1\SCCN1Cc1ccc(Cl)nc1.

What is the InChIKey of [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitroethanimidamide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine?

The InChIKey is JIAFPMMUCCTPMG-UFMFWQRBSA-N. The full InChI is InChI=1S/C10H9ClN4S.C7H14N4O3.C6H7ClN4O2S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12;1-8-7(10-11(12)13)9-4-6-2-3-14-5-6;1-4(10-11(12)13)8-2-5-3-9-6(7)14-5/h1-2,5H,3-4,6H2;6H,2-5H2,1H3,(H2,8,9,10);3H,2H2,1H3,(H,8,10)/b14-10-;;.

What are the key properties of [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitroethanimidamide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine?

[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitroethanimidamide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine has a molecular weight of 689.61 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitroethanimidamide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 136659602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).