O-methyl 5-methyl-4-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]thiophene-2-carbothioate

C17H16N2OS3 — CID 86584791

IUPACO-methyl 5-methyl-4-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]thiophene-2-carbothioate
SMILESCOC(=S)c1cc(Nc2nc(-c3cccc(C)c3)cs2)c(C)s1
InChIInChI=1S/C17H16N2OS3/c1-10-5-4-6-12(7-10)14-9-22-17(19-14)18-13-8-15(16(21)20-3)23-11(13)2/h4-9H,1-3H3,(H,18,19)
InChIKeyYEXXEDBWDKHRMB-UHFFFAOYSA-N
MW360.53 g/mol
LogP5.55
Rot. Bonds4

About O-methyl 5-methyl-4-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]thiophene-2-carbothioate

O-methyl 5-methyl-4-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]thiophene-2-carbothioate (PubChem CID 86584791) has the molecular formula C17H16N2OS3 and a molecular weight of 360.53 g/mol. Its IUPAC name is O-methyl 5-methyl-4-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]thiophene-2-carbothioate.

Molecular Properties

Compound NameO-methyl 5-methyl-4-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]thiophene-2-carbothioate
PubChem CID86584791
Molecular FormulaC17H16N2OS3
Molecular Weight360.53 g/mol
Exact Mass360.04
IUPAC NameO-methyl 5-methyl-4-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]thiophene-2-carbothioate
SMILESCOC(=S)c1cc(Nc2nc(-c3cccc(C)c3)cs2)c(C)s1
InChIInChI=1S/C17H16N2OS3/c1-10-5-4-6-12(7-10)14-9-22-17(19-14)18-13-8-15(16(21)20-3)23-11(13)2/h4-9H,1-3H3,(H,18,19)
InChIKeyYEXXEDBWDKHRMB-UHFFFAOYSA-N
XLogP5.55
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.53
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

O-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide
CID 86758678
N-(2-fluorophenyl)-4-(3-methylphenyl)-1,3-thiazol-2-amine
CID 157269328
N-cyclopropyl-4-(3-methylphenyl)-1,3-thiazol-2-amine
CID 62941085
4-(3-methylphenyl)-N-propyl-1,3-thiazol-2-amine
CID 62943868
ethane;2-methyl-4-(3-methylphenyl)-1,3-thiazole
CID 142374611
N-(2,4-dimethylphenyl)-4-naphthalen-2-yl-1,3-thiazol-2-amine
CID 2132345
O-methyl 4-[4-(3,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate
CID 86758665
4-(3,4-dimethylphenyl)-N-(3-methylphenyl)-1,3-thiazol-2-amine
CID 873210
N-[2-methoxy-4-[3-methoxy-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 127037256
4-(3-chlorophenyl)-N-(2,4-dichlorophenyl)-1,3-thiazol-2-amine
CID 53338316
N-[3-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]thiophene-2-carboxamide
CID 5039153
O-methyl 4-[2-[(7-bromo-9H-fluoren-2-yl)amino]-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide
CID 86758684

Frequently Asked Questions

What is the IUPAC name of O-methyl 5-methyl-4-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]thiophene-2-carbothioate?
The IUPAC name of O-methyl 5-methyl-4-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]thiophene-2-carbothioate (CID 86584791) is O-methyl 5-methyl-4-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]thiophene-2-carbothioate.
What is the SMILES notation for O-methyl 5-methyl-4-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]thiophene-2-carbothioate?
The canonical SMILES for O-methyl 5-methyl-4-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]thiophene-2-carbothioate is COC(=S)c1cc(Nc2nc(-c3cccc(C)c3)cs2)c(C)s1.
What is the InChIKey of O-methyl 5-methyl-4-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]thiophene-2-carbothioate?
The InChIKey is YEXXEDBWDKHRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS3/c1-10-5-4-6-12(7-10)14-9-22-17(19-14)18-13-8-15(16(21)20-3)23-11(13)2/h4-9H,1-3H3,(H,18,19).
What are the key properties of O-methyl 5-methyl-4-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]thiophene-2-carbothioate?
O-methyl 5-methyl-4-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]thiophene-2-carbothioate has a molecular weight of 360.53 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 5-methyl-4-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]thiophene-2-carbothioate is sourced from PubChem (CID 86584791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).