1-[(6-chloro-3-pyridinyl)methyl]-N-methylimidazolidin-2-imine;3-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazolidin-2-imine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitropropanimidamide

C27H34Cl3N11O2S2 — CID 172945805

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-N-methylimidazolidin-2-imine;3-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazolidin-2-imine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitropropanimidamide
SMILESC/N=C1\NCCN1Cc1ccc(Cl)nc1.C/N=C1\SCCN1Cc1ccc(Cl)nc1.CC/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1
InChIInChI=1S/C10H13ClN4.C10H12ClN3S.C7H9ClN4O2S/c1-12-10-13-4-5-15(10)7-8-2-3-9(11)14-6-8;1-12-10-14(4-5-15-10)7-8-2-3-9(11)13-6-8;1-2-6(11-12(13)14)9-3-5-4-10-7(8)15-5/h2-3,6H,4-5,7H2,1H3,(H,12,13);2-3,6H,4-5,7H2,1H3;4H,2-3H2,1H3,(H,9,11)/b;12-10-;
InChIKeyUSNOTSNBKKKDPG-YESGYARDSA-N
MW715.14 g/mol
LogP5.28
Rot. Bonds8

About 1-[(6-chloro-3-pyridinyl)methyl]-N-methylimidazolidin-2-imine;3-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazolidin-2-imine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitropropanimidamide

1-[(6-chloro-3-pyridinyl)methyl]-N-methylimidazolidin-2-imine;3-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazolidin-2-imine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitropropanimidamide (PubChem CID 172945805) has the molecular formula C27H34Cl3N11O2S2 and a molecular weight of 715.14 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-N-methylimidazolidin-2-imine;3-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazolidin-2-imine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitropropanimidamide.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-N-methylimidazolidin-2-imine;3-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazolidin-2-imine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitropropanimidamide
PubChem CID172945805
Molecular FormulaC27H34Cl3N11O2S2
Molecular Weight715.14 g/mol
Exact Mass713.14
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-N-methylimidazolidin-2-imine;3-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazolidin-2-imine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitropropanimidamide
SMILESC/N=C1\NCCN1Cc1ccc(Cl)nc1.C/N=C1\SCCN1Cc1ccc(Cl)nc1.CC/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1
InChIInChI=1S/C10H13ClN4.C10H12ClN3S.C7H9ClN4O2S/c1-12-10-13-4-5-15(10)7-8-2-3-9(11)14-6-8;1-12-10-14(4-5-15-10)7-8-2-3-9(11)13-6-8;1-2-6(11-12(13)14)9-3-5-4-10-7(8)15-5/h2-3,6H,4-5,7H2,1H3,(H,12,13);2-3,6H,4-5,7H2,1H3;4H,2-3H2,1H3,(H,9,11)/b;12-10-;
InChIKeyUSNOTSNBKKKDPG-YESGYARDSA-N
XLogP5.28
TPSA149.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.14
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze 1-[(6-chloro-3-pyridinyl)methyl]-N-methylimidazolidin-2-imine;3-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazolidin-2-imine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitropropanimidamide with MolForge

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Related Compounds

[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
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one
CID 136598165
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine
CID 173029281
[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
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
CID 87900300
(NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide
CID 18414562
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-ethyl-2-nitroguanidine
CID 173316069
(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide
CID 135852985
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea
CID 54123222
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
2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole;1-[(6-chloro-3-pyridinyl)methyl]-2-cyano-1,3,3-trimethylguanidine;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine;(2Z)-3-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-thiazolidine;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide;1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine;1-(2-methylsulfanylethyl)-2-(nitromethylidene)imidazolidine;2-(nitromethylidene)-1,3-thiazinane
CID 172928893
N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;[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;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine
CID 172933230

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-N-methylimidazolidin-2-imine;3-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazolidin-2-imine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitropropanimidamide?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-N-methylimidazolidin-2-imine;3-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazolidin-2-imine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitropropanimidamide (CID 172945805) is 1-[(6-chloro-3-pyridinyl)methyl]-N-methylimidazolidin-2-imine;3-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazolidin-2-imine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitropropanimidamide.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-N-methylimidazolidin-2-imine;3-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazolidin-2-imine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitropropanimidamide?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-N-methylimidazolidin-2-imine;3-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazolidin-2-imine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitropropanimidamide is C/N=C1\NCCN1Cc1ccc(Cl)nc1.C/N=C1\SCCN1Cc1ccc(Cl)nc1.CC/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-N-methylimidazolidin-2-imine;3-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazolidin-2-imine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitropropanimidamide?
The InChIKey is USNOTSNBKKKDPG-YESGYARDSA-N. The full InChI is InChI=1S/C10H13ClN4.C10H12ClN3S.C7H9ClN4O2S/c1-12-10-13-4-5-15(10)7-8-2-3-9(11)14-6-8;1-12-10-14(4-5-15-10)7-8-2-3-9(11)13-6-8;1-2-6(11-12(13)14)9-3-5-4-10-7(8)15-5/h2-3,6H,4-5,7H2,1H3,(H,12,13);2-3,6H,4-5,7H2,1H3;4H,2-3H2,1H3,(H,9,11)/b;12-10-;.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-N-methylimidazolidin-2-imine;3-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazolidin-2-imine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitropropanimidamide?
1-[(6-chloro-3-pyridinyl)methyl]-N-methylimidazolidin-2-imine;3-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazolidin-2-imine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitropropanimidamide has a molecular weight of 715.14 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-N-methylimidazolidin-2-imine;3-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1,3-thiazolidin-2-imine;N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitropropanimidamide is sourced from PubChem (CID 172945805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).