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

C18H24N2OS — CID 135419190

IUPAC(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide
SMILESCC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H24N2OS/c1-17(2,3)13-8-11(7-12(10-19)16(20)22)9-14(15(13)21)18(4,5)6/h7-9,21H,1-6H3,(H2,20,22)/b12-7+
InChIKeyXRZYELWZLNAXGE-KPKJPENVSA-N
MW316.47 g/mol
LogP4.18
Rot. Bonds2

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

(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide (PubChem CID 135419190) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide
PubChem CID135419190
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide
SMILESCC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H24N2OS/c1-17(2,3)13-8-11(7-12(10-19)16(20)22)9-14(15(13)21)18(4,5)6/h7-9,21H,1-6H3,(H2,20,22)/b12-7+
InChIKeyXRZYELWZLNAXGE-KPKJPENVSA-N
XLogP4.18
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 3068706
(Z)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 92968609
2,6-ditert-butyl-4-(2,2-diaminoethenyl)phenol
CID 88941839
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide
CID 137071174
N-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 3290569
4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 45465646
(Z)-2-cyano-3-phenylprop-2-enethioamide
CID 1487476
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile
CID 11168464
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375135
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 10182002
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 132805801
2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
CID 54208122

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide (CID 135419190) is (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide is CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide?
The InChIKey is XRZYELWZLNAXGE-KPKJPENVSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-17(2,3)13-8-11(7-12(10-19)16(20)22)9-14(15(13)21)18(4,5)6/h7-9,21H,1-6H3,(H2,20,22)/b12-7+.
What are the key properties of (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide?
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide has a molecular weight of 316.47 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide is sourced from PubChem (CID 135419190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).