1-N,1-N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

C16H25N7O2S2 — CID 15566026

IUPAC1-N,1-N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
SMILESCc1[nH]cnc1CSCCNC(=C[N+](=O)[O-])NCCSCc1nc[nH]c1C
InChIInChI=1S/C16H25N7O2S2/c1-12-14(21-10-19-12)8-26-5-3-17-16(7-23(24)25)18-4-6-27-9-15-13(2)20-11-22-15/h7,10-11,17-18H,3-6,8-9H2,1-2H3,(H,19,21)(H,20,22)
InChIKeySFBOFXWBLWSFSM-UHFFFAOYSA-N
MW411.56 g/mol
LogP2.17
Rot. Bonds13

About 1-N,1-N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

1-N,1-N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine (PubChem CID 15566026) has the molecular formula C16H25N7O2S2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 1-N,1-N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N,1-N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
PubChem CID15566026
Molecular FormulaC16H25N7O2S2
Molecular Weight411.56 g/mol
Exact Mass411.15
IUPAC Name1-N,1-N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
SMILESCc1[nH]cnc1CSCCNC(=C[N+](=O)[O-])NCCSCc1nc[nH]c1C
InChIInChI=1S/C16H25N7O2S2/c1-12-14(21-10-19-12)8-26-5-3-17-16(7-23(24)25)18-4-6-27-9-15-13(2)20-11-22-15/h7,10-11,17-18H,3-6,8-9H2,1-2H3,(H,19,21)(H,20,22)
InChIKeySFBOFXWBLWSFSM-UHFFFAOYSA-N
XLogP2.17
TPSA124.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 52.17
H-Bond Donors ≤ 54
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N,1-N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine (CID 15566026) is 1-N,1-N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N,1-N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N,1-N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is Cc1[nH]cnc1CSCCNC(=C[N+](=O)[O-])NCCSCc1nc[nH]c1C.
What is the InChIKey of 1-N,1-N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The InChIKey is SFBOFXWBLWSFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O2S2/c1-12-14(21-10-19-12)8-26-5-3-17-16(7-23(24)25)18-4-6-27-9-15-13(2)20-11-22-15/h7,10-11,17-18H,3-6,8-9H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of 1-N,1-N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
1-N,1-N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine has a molecular weight of 411.56 g/mol, XLogP of 2.17, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 15566026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).