(Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide

C13H14N2O3S — CID 845659

IUPAC(Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide
SMILESCOc1cc(OC)c(OC)cc1/C=C(/C#N)C(N)=S
InChIInChI=1S/C13H14N2O3S/c1-16-10-6-12(18-3)11(17-2)5-8(10)4-9(7-14)13(15)19/h4-6H,1-3H3,(H2,15,19)/b9-4-
InChIKeyMOVGBOLFDPXJAS-WTKPLQERSA-N
MW278.33 g/mol
LogP1.91
Rot. Bonds5

About (Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide

(Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide (PubChem CID 845659) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide
PubChem CID845659
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide
SMILESCOc1cc(OC)c(OC)cc1/C=C(/C#N)C(N)=S
InChIInChI=1S/C13H14N2O3S/c1-16-10-6-12(18-3)11(17-2)5-8(10)4-9(7-14)13(15)19/h4-6H,1-3H3,(H2,15,19)/b9-4-
InChIKeyMOVGBOLFDPXJAS-WTKPLQERSA-N
XLogP1.91
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide
CID 2236689
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
CID 885262
(E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 54784956
butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 9447247
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide
CID 137071174
2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 4990557
(Z)-2-cyano-N-(3,5-dichlorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 2372204
2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide
CID 3252114
(E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide
CID 778542
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
CID 2876034
(Z)-3-[4-[(Z)-2-cyanoprop-1-enyl]-5-hydroxy-2-methoxyphenyl]-2-methylprop-2-enenitrile
CID 143318106

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide?
The IUPAC name of (Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide (CID 845659) is (Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide?
The canonical SMILES for (Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide is COc1cc(OC)c(OC)cc1/C=C(/C#N)C(N)=S.
What is the InChIKey of (Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide?
The InChIKey is MOVGBOLFDPXJAS-WTKPLQERSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-16-10-6-12(18-3)11(17-2)5-8(10)4-9(7-14)13(15)19/h4-6H,1-3H3,(H2,15,19)/b9-4-.
What are the key properties of (Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide?
(Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide has a molecular weight of 278.33 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide is sourced from PubChem (CID 845659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).