methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate

C16H18N2O2S2 — CID 4506209

IUPACmethyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)NCc1ccc(C)cc1
InChIInChI=1S/C16H18N2O2S2/c1-10-4-6-12(7-5-10)9-17-16(21)18-14-13(15(19)20-3)8-11(2)22-14/h4-8H,9H2,1-3H3,(H2,17,18,21)
InChIKeyFYUXVELHMKBCJG-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.64
Rot. Bonds4

About methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate

methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate (PubChem CID 4506209) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
PubChem CID4506209
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Namemethyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)NCc1ccc(C)cc1
InChIInChI=1S/C16H18N2O2S2/c1-10-4-6-12(7-5-10)9-17-16(21)18-14-13(15(19)20-3)8-11(2)22-14/h4-8H,9H2,1-3H3,(H2,17,18,21)
InChIKeyFYUXVELHMKBCJG-UHFFFAOYSA-N
XLogP3.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 4507962
methyl 2-[(2-bromophenyl)methylcarbamothioylamino]-5-methylthiophene-3-carboxylate
CID 1247115
methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649878
methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19649348
methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650194
1-[3-(4-chlorobenzoyl)-5-methylthiophen-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 146533118
methyl 5-phenyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 3287922
methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255567
methyl 2-[(4-methylphenyl)methylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19649326
methyl 2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19680192
methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255578
methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19651973

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate (CID 4506209) is methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)NCc1ccc(C)cc1.
What is the InChIKey of methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate?
The InChIKey is FYUXVELHMKBCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-10-4-6-12(7-5-10)9-17-16(21)18-14-13(15(19)20-3)8-11(2)22-14/h4-8H,9H2,1-3H3,(H2,17,18,21).
What are the key properties of methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate?
methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate has a molecular weight of 334.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 4506209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).