3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enethioamide

C18H15ClN2O2S — CID 3986355

IUPAC3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enethioamide
SMILESCOc1cc(C=C(C#N)C(N)=S)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C18H15ClN2O2S/c1-22-16-9-13(7-14(10-20)18(21)24)8-15(19)17(16)23-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3,(H2,21,24)
InChIKeyYDMZSLRUFPNSDX-UHFFFAOYSA-N
MW358.85 g/mol
LogP4.12
Rot. Bonds6

About 3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enethioamide

3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enethioamide (PubChem CID 3986355) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is 3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enethioamide
PubChem CID3986355
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC Name3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enethioamide
SMILESCOc1cc(C=C(C#N)C(N)=S)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C18H15ClN2O2S/c1-22-16-9-13(7-14(10-20)18(21)24)8-15(19)17(16)23-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3,(H2,21,24)
InChIKeyYDMZSLRUFPNSDX-UHFFFAOYSA-N
XLogP4.12
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.12
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-phenylmethoxyphenyl)prop-2-enethioamide
CID 2876034
(Z)-N-carbamoyl-3-[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 126248955
3-[3-chloro-5-methoxy-4-(3-phenylpropoxy)phenyl]-2-cyanoprop-2-enoic acid
CID 20984764
(E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 1494550
benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6211755
benzyl (Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6388789
(E)-2-cyano-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 9398441
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 7515561
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534238
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375026
(Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide
CID 124656992
(Z)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534237

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enethioamide?
The IUPAC name of 3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enethioamide (CID 3986355) is 3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enethioamide.
What is the SMILES notation for 3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enethioamide?
The canonical SMILES for 3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enethioamide is COc1cc(C=C(C#N)C(N)=S)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of 3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enethioamide?
The InChIKey is YDMZSLRUFPNSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c1-22-16-9-13(7-14(10-20)18(21)24)8-15(19)17(16)23-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3,(H2,21,24).
What are the key properties of 3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enethioamide?
3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enethioamide has a molecular weight of 358.85 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 3986355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).