N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide

C15H22N6O2S3 — CID 54003257

IUPACN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
SMILESCc1[nH]cnc1CSCCN/C(C[N+](=O)[O-])=N/CCSCc1nccs1
InChIInChI=1S/C15H22N6O2S3/c1-12-13(20-11-19-12)9-24-5-2-16-14(8-21(22)23)17-3-6-25-10-15-18-4-7-26-15/h4,7,11H,2-3,5-6,8-10H2,1H3,(H,16,17)(H,19,20)
InChIKeyKNCGFWCJGYDGMX-UHFFFAOYSA-N
MW414.58 g/mol
LogP2.61
Rot. Bonds12

About N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide

N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide (PubChem CID 54003257) has the molecular formula C15H22N6O2S3 and a molecular weight of 414.58 g/mol. Its IUPAC name is N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide.

Molecular Properties

Compound NameN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
PubChem CID54003257
Molecular FormulaC15H22N6O2S3
Molecular Weight414.58 g/mol
Exact Mass414.10
IUPAC NameN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
SMILESCc1[nH]cnc1CSCCN/C(C[N+](=O)[O-])=N/CCSCc1nccs1
InChIInChI=1S/C15H22N6O2S3/c1-12-13(20-11-19-12)9-24-5-2-16-14(8-21(22)23)17-3-6-25-10-15-18-4-7-26-15/h4,7,11H,2-3,5-6,8-10H2,1H3,(H,16,17)(H,19,20)
InChIKeyKNCGFWCJGYDGMX-UHFFFAOYSA-N
XLogP2.61
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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
1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
CID 173446355
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide
CID 54134502
N-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide
CID 54492117
N'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide
CID 54046765
1-N-ethyl-1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70542461
1-hydrazinyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethenamine
CID 70509690
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrobromide
CID 70513585
1-cyano-3-[2-[[N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 110182409
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
2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 88795028
2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride
CID 3068226

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide?
The IUPAC name of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide (CID 54003257) is N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide.
What is the SMILES notation for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide?
The canonical SMILES for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide is Cc1[nH]cnc1CSCCN/C(C[N+](=O)[O-])=N/CCSCc1nccs1.
What is the InChIKey of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide?
The InChIKey is KNCGFWCJGYDGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2S3/c1-12-13(20-11-19-12)9-24-5-2-16-14(8-21(22)23)17-3-6-25-10-15-18-4-7-26-15/h4,7,11H,2-3,5-6,8-10H2,1H3,(H,16,17)(H,19,20).
What are the key properties of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide?
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide has a molecular weight of 414.58 g/mol, XLogP of 2.61, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide is sourced from PubChem (CID 54003257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).