methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate

C19H24N2O2S2 — CID 40636783

IUPACmethyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)N[C@H](C)c2ccc(C)cc2C)s1
InChIInChI=1S/C19H24N2O2S2/c1-6-14-10-16(18(22)23-5)17(25-14)21-19(24)20-13(4)15-8-7-11(2)9-12(15)3/h7-10,13H,6H2,1-5H3,(H2,20,21,24)/t13-/m1/s1
InChIKeyGVLDEGDMQRGXAQ-CYBMUJFWSA-N
MW376.55 g/mol
LogP4.76
Rot. Bonds5

About methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate

methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate (PubChem CID 40636783) has the molecular formula C19H24N2O2S2 and a molecular weight of 376.55 g/mol. Its IUPAC name is methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate
PubChem CID40636783
Molecular FormulaC19H24N2O2S2
Molecular Weight376.55 g/mol
Exact Mass376.13
IUPAC Namemethyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)N[C@H](C)c2ccc(C)cc2C)s1
InChIInChI=1S/C19H24N2O2S2/c1-6-14-10-16(18(22)23-5)17(25-14)21-19(24)20-13(4)15-8-7-11(2)9-12(15)3/h7-10,13H,6H2,1-5H3,(H2,20,21,24)/t13-/m1/s1
InChIKeyGVLDEGDMQRGXAQ-CYBMUJFWSA-N
XLogP4.76
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 54.76
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-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 17298672
methyl 2-[1-(1,3-benzodioxol-5-yl)ethylcarbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 17268138
methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686050
methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649878
methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19678176
methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 3296701
methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 19649801
methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate
CID 19652105
ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
CID 100648134
methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 2954389
methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 19650420
methyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19675197

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate (CID 40636783) is methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)N[C@H](C)c2ccc(C)cc2C)s1.
What is the InChIKey of methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The InChIKey is GVLDEGDMQRGXAQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24N2O2S2/c1-6-14-10-16(18(22)23-5)17(25-14)21-19(24)20-13(4)15-8-7-11(2)9-12(15)3/h7-10,13H,6H2,1-5H3,(H2,20,21,24)/t13-/m1/s1.
What are the key properties of methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate?
methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate has a molecular weight of 376.55 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 40636783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).