N-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide

C14H21N5O2S — CID 54492117

IUPACN-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide
SMILESC#CC(C)(C)N/C(C[N+](=O)[O-])=N/CCSCc1nc[nH]c1C
InChIInChI=1S/C14H21N5O2S/c1-5-14(3,4)18-13(8-19(20)21)15-6-7-22-9-12-11(2)16-10-17-12/h1,10H,6-9H2,2-4H3,(H,15,18)(H,16,17)
InChIKeyXWLRIQNHQDGRPY-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.63
Rot. Bonds8

About N-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide

N-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide (PubChem CID 54492117) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide.

Molecular Properties

Compound NameN-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide
PubChem CID54492117
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC NameN-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide
SMILESC#CC(C)(C)N/C(C[N+](=O)[O-])=N/CCSCc1nc[nH]c1C
InChIInChI=1S/C14H21N5O2S/c1-5-14(3,4)18-13(8-19(20)21)15-6-7-22-9-12-11(2)16-10-17-12/h1,10H,6-9H2,2-4H3,(H,15,18)(H,16,17)
InChIKeyXWLRIQNHQDGRPY-UHFFFAOYSA-N
XLogP1.63
TPSA96.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.63
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide?
The IUPAC name of N-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide (CID 54492117) is N-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide.
What is the SMILES notation for N-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide?
The canonical SMILES for N-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide is C#CC(C)(C)N/C(C[N+](=O)[O-])=N/CCSCc1nc[nH]c1C.
What is the InChIKey of N-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide?
The InChIKey is XWLRIQNHQDGRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-5-14(3,4)18-13(8-19(20)21)15-6-7-22-9-12-11(2)16-10-17-12/h1,10H,6-9H2,2-4H3,(H,15,18)(H,16,17).
What are the key properties of N-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide?
N-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide has a molecular weight of 323.42 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide is sourced from PubChem (CID 54492117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).