S-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate

C23H24N4O2S — CID 89329861

IUPACS-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate
SMILESC=C(SC(C)=O)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C23H24N4O2S/c1-14(30-15(2)28)17-5-6-20(27-22(29)21-25-13-18(12-24)26-21)19(11-17)16-7-9-23(3,4)10-8-16/h5-7,11,13H,1,8-10H2,2-4H3,(H,25,26)(H,27,29)
InChIKeyKYZGCYOJRFVKMO-UHFFFAOYSA-N
MW420.54 g/mol
LogP5.38
Rot. Bonds5

About S-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate

S-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate (PubChem CID 89329861) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is S-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate.

Molecular Properties

Compound NameS-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate
PubChem CID89329861
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC NameS-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate
SMILESC=C(SC(C)=O)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C23H24N4O2S/c1-14(30-15(2)28)17-5-6-20(27-22(29)21-25-13-18(12-24)26-21)19(11-17)16-7-9-23(3,4)10-8-16/h5-7,11,13H,1,8-10H2,2-4H3,(H,25,26)(H,27,29)
InChIKeyKYZGCYOJRFVKMO-UHFFFAOYSA-N
XLogP5.38
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate?
The IUPAC name of S-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate (CID 89329861) is S-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate.
What is the SMILES notation for S-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate?
The canonical SMILES for S-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate is C=C(SC(C)=O)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.
What is the InChIKey of S-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate?
The InChIKey is KYZGCYOJRFVKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-14(30-15(2)28)17-5-6-20(27-22(29)21-25-13-18(12-24)26-21)19(11-17)16-7-9-23(3,4)10-8-16/h5-7,11,13H,1,8-10H2,2-4H3,(H,25,26)(H,27,29).
What are the key properties of S-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate?
S-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate has a molecular weight of 420.54 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate is sourced from PubChem (CID 89329861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).