About (Z)-2-cyano-3-(2-methylanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide
(Z)-2-cyano-3-(2-methylanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide (PubChem CID 138511590) has the molecular formula C26H21F3N6OS
and a molecular weight of 522.56 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-methylanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | (Z)-2-cyano-3-(2-methylanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide |
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| PubChem CID | 138511590 |
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| Molecular Formula | C26H21F3N6OS |
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| Molecular Weight | 522.56 g/mol |
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| Exact Mass | 522.14 |
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| IUPAC Name | (Z)-2-cyano-3-(2-methylanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide |
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| SMILES | Cc1ccccc1N/C(S)=C(\C#N)C(=O)Nc1ccc(/C(N)=N/C=N/c2ccc(C(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C26H21F3N6OS/c1-16-4-2-3-5-22(16)35-25(37)21(14-30)24(36)34-20-10-6-17(7-11-20)23(31)33-15-32-19-12-8-18(9-13-19)26(27,28)29/h2-13,15,35,37H,1H3,(H,34,36)(H2,31,32,33)/b25-21- |
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| InChIKey | DSMJLCMULDTAAG-DAFNUICNSA-N |
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| XLogP | 5.79 |
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| TPSA | 115.66 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.56 |
| LogP ≤ 5 | 5.79 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-2-cyano-3-(2-methylanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-methylanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide (CID 138511590) is (Z)-2-cyano-3-(2-methylanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-methylanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-methylanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide is Cc1ccccc1N/C(S)=C(\C#N)C(=O)Nc1ccc(/C(N)=N/C=N/c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (Z)-2-cyano-3-(2-methylanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide?
The InChIKey is DSMJLCMULDTAAG-DAFNUICNSA-N. The full InChI is InChI=1S/C26H21F3N6OS/c1-16-4-2-3-5-22(16)35-25(37)21(14-30)24(36)34-20-10-6-17(7-11-20)23(31)33-15-32-19-12-8-18(9-13-19)26(27,28)29/h2-13,15,35,37H,1H3,(H,34,36)(H2,31,32,33)/b25-21-.
What are the key properties of (Z)-2-cyano-3-(2-methylanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide?
(Z)-2-cyano-3-(2-methylanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide has a molecular weight of 522.56 g/mol, XLogP of 5.79, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2-methylanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 138511590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).