(E)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enethioamide

C19H16ClFN2OS — CID 6004661

IUPAC(E)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enethioamide
SMILESCc1cc(/C=C(\C#N)C(N)=S)c(C)c(COc2ccc(F)cc2Cl)c1
InChIInChI=1S/C19H16ClFN2OS/c1-11-5-13(7-14(9-22)19(23)25)12(2)15(6-11)10-24-18-4-3-16(21)8-17(18)20/h3-8H,10H2,1-2H3,(H2,23,25)/b14-7+
InChIKeyAPQDCKRDFNUEAU-VGOFMYFVSA-N
MW374.87 g/mol
LogP4.87
Rot. Bonds5

About (E)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enethioamide

(E)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enethioamide (PubChem CID 6004661) has the molecular formula C19H16ClFN2OS and a molecular weight of 374.87 g/mol. Its IUPAC name is (E)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enethioamide
PubChem CID6004661
Molecular FormulaC19H16ClFN2OS
Molecular Weight374.87 g/mol
Exact Mass374.07
IUPAC Name(E)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enethioamide
SMILESCc1cc(/C=C(\C#N)C(N)=S)c(C)c(COc2ccc(F)cc2Cl)c1
InChIInChI=1S/C19H16ClFN2OS/c1-11-5-13(7-14(9-22)19(23)25)12(2)15(6-11)10-24-18-4-3-16(21)8-17(18)20/h3-8H,10H2,1-2H3,(H2,23,25)/b14-7+
InChIKeyAPQDCKRDFNUEAU-VGOFMYFVSA-N
XLogP4.87
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.87
H-Bond Donors ≤ 51
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-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]prop-2-enethioamide
CID 5093275
propan-2-yl 3-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate
CID 4162201
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile
CID 726876
(E)-2-cyano-3-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]prop-2-enethioamide
CID 6048690
propan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate
CID 3582413
2-[(2-chloro-4-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292648
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992
3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 102616119
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide
CID 2240847
2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide
CID 3777917
3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide
CID 62894313
2-[(2,4-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 64764509

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enethioamide?
The IUPAC name of (E)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enethioamide (CID 6004661) is (E)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enethioamide.
What is the SMILES notation for (E)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enethioamide?
The canonical SMILES for (E)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enethioamide is Cc1cc(/C=C(\C#N)C(N)=S)c(C)c(COc2ccc(F)cc2Cl)c1.
What is the InChIKey of (E)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enethioamide?
The InChIKey is APQDCKRDFNUEAU-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H16ClFN2OS/c1-11-5-13(7-14(9-22)19(23)25)12(2)15(6-11)10-24-18-4-3-16(21)8-17(18)20/h3-8H,10H2,1-2H3,(H2,23,25)/b14-7+.
What are the key properties of (E)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enethioamide?
(E)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enethioamide has a molecular weight of 374.87 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 6004661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).