2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide

C18H16N2O2S — CID 2876034

IUPAC2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
SMILESCOc1cc(C=C(C#N)C(N)=S)ccc1OCc1ccccc1
InChIInChI=1S/C18H16N2O2S/c1-21-17-10-14(9-15(11-19)18(20)23)7-8-16(17)22-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H2,20,23)
InChIKeyKUOQCQZGZHRPSY-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.47
Rot. Bonds6

About 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide

2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide (PubChem CID 2876034) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
PubChem CID2876034
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
SMILESCOc1cc(C=C(C#N)C(N)=S)ccc1OCc1ccccc1
InChIInChI=1S/C18H16N2O2S/c1-21-17-10-14(9-15(11-19)18(20)23)7-8-16(17)22-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H2,20,23)
InChIKeyKUOQCQZGZHRPSY-UHFFFAOYSA-N
XLogP3.47
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide
CID 3250792
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enethioamide
CID 3986355
propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
CID 6041113
2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide
CID 71424089
methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
CID 2683302
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 21381862
(E)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 7784022
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
CID 885262
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide
CID 4778501
(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide
CID 6154363
methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate
CID 1180283

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide?
The IUPAC name of 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide (CID 2876034) is 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide.
What is the SMILES notation for 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide?
The canonical SMILES for 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide is COc1cc(C=C(C#N)C(N)=S)ccc1OCc1ccccc1.
What is the InChIKey of 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide?
The InChIKey is KUOQCQZGZHRPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-21-17-10-14(9-15(11-19)18(20)23)7-8-16(17)22-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H2,20,23).
What are the key properties of 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide?
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide has a molecular weight of 324.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide is sourced from PubChem (CID 2876034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).