(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide

C16H21Cl2N11O4S2 — CID 172949263

IUPAC(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide
SMILESCN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1.O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)s1
InChIInChI=1S/C9H13ClN6O2S.C7H8ClN5O2S/c1-13-5-14(2)9(12-16(17)18)15(6-13)4-7-3-11-8(10)19-7;8-6-10-3-5(16-6)4-12-2-1-9-7(12)11-13(14)15/h3H,4-6H2,1-2H3;3H,1-2,4H2,(H,9,11)/b12-9+;
InChIKeyCQKTVZJGWMBOJZ-NBYYMMLRSA-N
MW566.46 g/mol
LogP1.69
Rot. Bonds6

About (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide

(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide (PubChem CID 172949263) has the molecular formula C16H21Cl2N11O4S2 and a molecular weight of 566.46 g/mol. Its IUPAC name is (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound Name(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide
PubChem CID172949263
Molecular FormulaC16H21Cl2N11O4S2
Molecular Weight566.46 g/mol
Exact Mass565.06
IUPAC Name(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide
SMILESCN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1.O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)s1
InChIInChI=1S/C9H13ClN6O2S.C7H8ClN5O2S/c1-13-5-14(2)9(12-16(17)18)15(6-13)4-7-3-11-8(10)19-7;8-6-10-3-5(16-6)4-12-2-1-9-7(12)11-13(14)15/h3H,4-6H2,1-2H3;3H,1-2,4H2,(H,9,11)/b12-9+;
InChIKeyCQKTVZJGWMBOJZ-NBYYMMLRSA-N
XLogP1.69
TPSA161.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide with MolForge

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Related Compounds

(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-triazinan-2-ylidene]nitramide
CID 135778494
(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide
CID 135852985
(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethyl-3-methyl-1,3,5-triazinan-2-ylidene]nitramide
CID 23391936
N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide
CID 136985349
(NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-thiadiazinan-4-ylidene]nitramide
CID 177454770
(NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide
CID 88935776
(NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide
CID 136756344
2-chloro-5-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]pyridine;1-[(6-chloro-3-pyridinyl)methyl]-3-cyano-1,2-dimethylguanidine;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;1-[(6-chloro-3-pyridinyl)methyl]-1,3-dimethyl-2-nitroguanidine;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;(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 172975749
(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
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one
CID 136598165
N-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide
CID 72584491
(NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide
CID 10759547

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide?
The IUPAC name of (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide (CID 172949263) is (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide?
The canonical SMILES for (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide is CN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1.O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)s1.
What is the InChIKey of (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide?
The InChIKey is CQKTVZJGWMBOJZ-NBYYMMLRSA-N. The full InChI is InChI=1S/C9H13ClN6O2S.C7H8ClN5O2S/c1-13-5-14(2)9(12-16(17)18)15(6-13)4-7-3-11-8(10)19-7;8-6-10-3-5(16-6)4-12-2-1-9-7(12)11-13(14)15/h3H,4-6H2,1-2H3;3H,1-2,4H2,(H,9,11)/b12-9+;.
What are the key properties of (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide?
(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide has a molecular weight of 566.46 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 172949263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).