O-methyl 3-(3-chloro-4-methoxyanilino)-2-methylprop-2-enethioate

C12H14ClNO2S — CID 86738118

IUPACO-methyl 3-(3-chloro-4-methoxyanilino)-2-methylprop-2-enethioate
SMILESCOC(=S)C(C)=CNc1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H14ClNO2S/c1-8(12(17)16-3)7-14-9-4-5-11(15-2)10(13)6-9/h4-7,14H,1-3H3
InChIKeyCRBKJDJZJKXHOD-UHFFFAOYSA-N
MW271.77 g/mol
LogP3.64
Rot. Bonds4

About O-methyl 3-(3-chloro-4-methoxyanilino)-2-methylprop-2-enethioate

O-methyl 3-(3-chloro-4-methoxyanilino)-2-methylprop-2-enethioate (PubChem CID 86738118) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is O-methyl 3-(3-chloro-4-methoxyanilino)-2-methylprop-2-enethioate.

Molecular Properties

Compound NameO-methyl 3-(3-chloro-4-methoxyanilino)-2-methylprop-2-enethioate
PubChem CID86738118
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC NameO-methyl 3-(3-chloro-4-methoxyanilino)-2-methylprop-2-enethioate
SMILESCOC(=S)C(C)=CNc1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H14ClNO2S/c1-8(12(17)16-3)7-14-9-4-5-11(15-2)10(13)6-9/h4-7,14H,1-3H3
InChIKeyCRBKJDJZJKXHOD-UHFFFAOYSA-N
XLogP3.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate
CID 19629030
1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 19677523
4-(3-chloro-4-methoxyanilino)phenol
CID 82537279
(Z)-3-(3-acetylanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825853
1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)thiourea
CID 19677525
1-(3-chloro-4-methoxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914572
3-chloro-N-[(E)-ethylideneamino]-4-methoxyaniline;ethane
CID 143225818
2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844693
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
N-(3,4-dimethoxyphenyl)methanethioamide
CID 23047574
2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide
CID 63674872
1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea
CID 42993028

Frequently Asked Questions

What is the IUPAC name of O-methyl 3-(3-chloro-4-methoxyanilino)-2-methylprop-2-enethioate?
The IUPAC name of O-methyl 3-(3-chloro-4-methoxyanilino)-2-methylprop-2-enethioate (CID 86738118) is O-methyl 3-(3-chloro-4-methoxyanilino)-2-methylprop-2-enethioate.
What is the SMILES notation for O-methyl 3-(3-chloro-4-methoxyanilino)-2-methylprop-2-enethioate?
The canonical SMILES for O-methyl 3-(3-chloro-4-methoxyanilino)-2-methylprop-2-enethioate is COC(=S)C(C)=CNc1ccc(OC)c(Cl)c1.
What is the InChIKey of O-methyl 3-(3-chloro-4-methoxyanilino)-2-methylprop-2-enethioate?
The InChIKey is CRBKJDJZJKXHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-8(12(17)16-3)7-14-9-4-5-11(15-2)10(13)6-9/h4-7,14H,1-3H3.
What are the key properties of O-methyl 3-(3-chloro-4-methoxyanilino)-2-methylprop-2-enethioate?
O-methyl 3-(3-chloro-4-methoxyanilino)-2-methylprop-2-enethioate has a molecular weight of 271.77 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 3-(3-chloro-4-methoxyanilino)-2-methylprop-2-enethioate is sourced from PubChem (CID 86738118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).