N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide

C11H16F3N5O2S — CID 54134502

IUPACN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide
SMILESCc1[nH]cnc1CSCCN/C(C[N+](=O)[O-])=N/CC(F)(F)F
InChIInChI=1S/C11H16F3N5O2S/c1-8-9(18-7-17-8)5-22-3-2-15-10(4-19(20)21)16-6-11(12,13)14/h7H,2-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyNWSJBYGMQORJQW-UHFFFAOYSA-N
MW339.34 g/mol
LogP1.78
Rot. Bonds8

About N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide

N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide (PubChem CID 54134502) has the molecular formula C11H16F3N5O2S and a molecular weight of 339.34 g/mol. Its IUPAC name is N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide.

Molecular Properties

Compound NameN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide
PubChem CID54134502
Molecular FormulaC11H16F3N5O2S
Molecular Weight339.34 g/mol
Exact Mass339.10
IUPAC NameN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide
SMILESCc1[nH]cnc1CSCCN/C(C[N+](=O)[O-])=N/CC(F)(F)F
InChIInChI=1S/C11H16F3N5O2S/c1-8-9(18-7-17-8)5-22-3-2-15-10(4-19(20)21)16-6-11(12,13)14/h7H,2-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyNWSJBYGMQORJQW-UHFFFAOYSA-N
XLogP1.78
TPSA96.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
CID 54003257
N-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide
CID 54492117
1-hydrazinyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethenamine
CID 70509690
1-N-ethyl-1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70542461
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrobromide
CID 70513585
1-N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70623823
1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 70542408
2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 88795028
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464
2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol
CID 12797273
(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile
CID 88784806
1-[3-(1H-imidazol-5-yl)propyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea
CID 13499406

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide?
The IUPAC name of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide (CID 54134502) is N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide.
What is the SMILES notation for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide?
The canonical SMILES for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide is Cc1[nH]cnc1CSCCN/C(C[N+](=O)[O-])=N/CC(F)(F)F.
What is the InChIKey of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide?
The InChIKey is NWSJBYGMQORJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O2S/c1-8-9(18-7-17-8)5-22-3-2-15-10(4-19(20)21)16-6-11(12,13)14/h7H,2-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide?
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide has a molecular weight of 339.34 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide is sourced from PubChem (CID 54134502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).