methyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate

C19H24N2O2S2 — CID 19675197

IUPACmethyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(C)c2cc(C)ccc2C)sc(C)c1C
InChIInChI=1S/C19H24N2O2S2/c1-10-7-8-11(2)15(9-10)13(4)20-19(24)21-17-16(18(22)23-6)12(3)14(5)25-17/h7-9,13H,1-6H3,(H2,20,21,24)
InChIKeyBIYQGFMBNMZRLH-UHFFFAOYSA-N
MW376.55 g/mol
LogP4.82
Rot. Bonds4

About methyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 19675197) has the molecular formula C19H24N2O2S2 and a molecular weight of 376.55 g/mol. Its IUPAC name is methyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID19675197
Molecular FormulaC19H24N2O2S2
Molecular Weight376.55 g/mol
Exact Mass376.13
IUPAC Namemethyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(C)c2cc(C)ccc2C)sc(C)c1C
InChIInChI=1S/C19H24N2O2S2/c1-10-7-8-11(2)15(9-10)13(4)20-19(24)21-17-16(18(22)23-6)12(3)14(5)25-17/h7-9,13H,1-6H3,(H2,20,21,24)
InChIKeyBIYQGFMBNMZRLH-UHFFFAOYSA-N
XLogP4.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 54.82
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 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7287254
methyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate
CID 19650981
ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133154428
methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 40636783
methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19649882
methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4513545
methyl 2-[(5-fluoro-2-methylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 33075863
ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100670557
methyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 17284062
1-(3,4-dimethoxyphenyl)-3-[1-(2,5-dimethylphenyl)ethyl]thiourea
CID 19675164
methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649878
1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 19675144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate (CID 19675197) is methyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)NC(C)c2cc(C)ccc2C)sc(C)c1C.
What is the InChIKey of methyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is BIYQGFMBNMZRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S2/c1-10-7-8-11(2)15(9-10)13(4)20-19(24)21-17-16(18(22)23-6)12(3)14(5)25-17/h7-9,13H,1-6H3,(H2,20,21,24).
What are the key properties of methyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 376.55 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 19675197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).