(E)-N-(6-aminohexyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide

C24H37N3OS — CID 142274795

IUPAC(E)-N-(6-aminohexyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide
SMILESCC(C)(C)c1cc(/C=C(\C#N)C(=S)NCCCCCCN)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H37N3OS/c1-23(2,3)19-14-17(15-20(21(19)28)24(4,5)6)13-18(16-26)22(29)27-12-10-8-7-9-11-25/h13-15,28H,7-12,25H2,1-6H3,(H,27,29)/b18-13+
InChIKeyGBIOJDITIPWUNK-QGOAFFKASA-N
MW415.65 g/mol
LogP5.33
Rot. Bonds8

About (E)-N-(6-aminohexyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide

(E)-N-(6-aminohexyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide (PubChem CID 142274795) has the molecular formula C24H37N3OS and a molecular weight of 415.65 g/mol. Its IUPAC name is (E)-N-(6-aminohexyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-N-(6-aminohexyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide
PubChem CID142274795
Molecular FormulaC24H37N3OS
Molecular Weight415.65 g/mol
Exact Mass415.27
IUPAC Name(E)-N-(6-aminohexyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide
SMILESCC(C)(C)c1cc(/C=C(\C#N)C(=S)NCCCCCCN)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H37N3OS/c1-23(2,3)19-14-17(15-20(21(19)28)24(4,5)6)13-18(16-26)22(29)27-12-10-8-7-9-11-25/h13-15,28H,7-12,25H2,1-6H3,(H,27,29)/b18-13+
InChIKeyGBIOJDITIPWUNK-QGOAFFKASA-N
XLogP5.33
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.65
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-aminohexyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide?
The IUPAC name of (E)-N-(6-aminohexyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide (CID 142274795) is (E)-N-(6-aminohexyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide.
What is the SMILES notation for (E)-N-(6-aminohexyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide?
The canonical SMILES for (E)-N-(6-aminohexyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide is CC(C)(C)c1cc(/C=C(\C#N)C(=S)NCCCCCCN)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-N-(6-aminohexyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide?
The InChIKey is GBIOJDITIPWUNK-QGOAFFKASA-N. The full InChI is InChI=1S/C24H37N3OS/c1-23(2,3)19-14-17(15-20(21(19)28)24(4,5)6)13-18(16-26)22(29)27-12-10-8-7-9-11-25/h13-15,28H,7-12,25H2,1-6H3,(H,27,29)/b18-13+.
What are the key properties of (E)-N-(6-aminohexyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide?
(E)-N-(6-aminohexyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide has a molecular weight of 415.65 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-aminohexyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide is sourced from PubChem (CID 142274795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).