2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]imidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate

C16H25N7O4S — CID 142842175

IUPAC2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]imidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate
SMILESCCOC(=O)OCCN(C)C(=O)n1cnc(CSCCN/C(=N/C)NC#N)c1
InChIInChI=1S/C16H25N7O4S/c1-4-26-16(25)27-7-6-22(3)15(24)23-9-13(21-12-23)10-28-8-5-19-14(18-2)20-11-17/h9,12H,4-8,10H2,1-3H3,(H2,18,19,20)
InChIKeyUYOWJDXAWLMVET-UHFFFAOYSA-N
MW411.49 g/mol
LogP0.84
Rot. Bonds9

About 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]imidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate

2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]imidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate (PubChem CID 142842175) has the molecular formula C16H25N7O4S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]imidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate.

Molecular Properties

Compound Name2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]imidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate
PubChem CID142842175
Molecular FormulaC16H25N7O4S
Molecular Weight411.49 g/mol
Exact Mass411.17
IUPAC Name2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]imidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate
SMILESCCOC(=O)OCCN(C)C(=O)n1cnc(CSCCN/C(=N/C)NC#N)c1
InChIInChI=1S/C16H25N7O4S/c1-4-26-16(25)27-7-6-22(3)15(24)23-9-13(21-12-23)10-28-8-5-19-14(18-2)20-11-17/h9,12H,4-8,10H2,1-3H3,(H2,18,19,20)
InChIKeyUYOWJDXAWLMVET-UHFFFAOYSA-N
XLogP0.84
TPSA133.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
CID 155934068
2-(2-Aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
CID 155934069
Ethyl 2-(((4-(((2-(((cyanoamino)(methylamino)methylene)amino)ethyl)thio)methyl)-5-methyl-1H-imidazol-1-yl)carbonyl)(methyl)amino)ethyl carbonate
CID 10002530
Ethyl 2-amino-3-[(3-methylimidazol-4-yl)methylsulfanyl]propanoate
CID 66141519
1-(2-methoxyethyl)-4-methyl-N-(2-methylsulfanylethyl)imidazol-2-amine
CID 106572575
N-(2-methoxyethyl)-4-methyl-1-(2-methylsulfanylethyl)imidazol-2-amine
CID 106572577
1-(1-methoxypropan-2-yl)-4-methyl-N-(3-methylsulfanylpropyl)imidazol-2-amine
CID 106573644
1-(2-methoxyethyl)-4-methyl-N-(3-methylsulfanylpropyl)imidazol-2-amine
CID 106573653
N-(2-methoxyethyl)-4-methyl-1-(3-methylsulfanylpropyl)imidazol-2-amine
CID 106573654
N-(1-methoxypropan-2-yl)-4-methyl-1-(3-methylsulfanylpropyl)imidazol-2-amine
CID 106573660
1-(2-methoxyethyl)-4-methyl-N-(4-methylsulfanylbutyl)imidazol-2-amine
CID 106579973
N-(2-methoxyethyl)-4-methyl-1-(4-methylsulfanylbutyl)imidazol-2-amine
CID 106579974

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]imidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate?
The IUPAC name of 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]imidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate (CID 142842175) is 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]imidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate.
What is the SMILES notation for 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]imidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate?
The canonical SMILES for 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]imidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate is CCOC(=O)OCCN(C)C(=O)n1cnc(CSCCN/C(=N/C)NC#N)c1.
What is the InChIKey of 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]imidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate?
The InChIKey is UYOWJDXAWLMVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O4S/c1-4-26-16(25)27-7-6-22(3)15(24)23-9-13(21-12-23)10-28-8-5-19-14(18-2)20-11-17/h9,12H,4-8,10H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]imidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate?
2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]imidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate has a molecular weight of 411.49 g/mol, XLogP of 0.84, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]imidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate is sourced from PubChem (CID 142842175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).