methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate

C21H28N2O2S2 — CID 19651799

IUPACmethyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
SMILESCCCCC(CC)CNC(=S)Nc1sc(-c2ccccc2)cc1C(=O)OC
InChIInChI=1S/C21H28N2O2S2/c1-4-6-10-15(5-2)14-22-21(26)23-19-17(20(24)25-3)13-18(27-19)16-11-8-7-9-12-16/h7-9,11-13,15H,4-6,10,14H2,1-3H3,(H2,22,23,26)
InChIKeyFXRNSNVBNFZBLC-UHFFFAOYSA-N
MW404.60 g/mol
LogP5.70
Rot. Bonds9

About methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate

methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate (PubChem CID 19651799) has the molecular formula C21H28N2O2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
PubChem CID19651799
Molecular FormulaC21H28N2O2S2
Molecular Weight404.60 g/mol
Exact Mass404.16
IUPAC Namemethyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
SMILESCCCCC(CC)CNC(=S)Nc1sc(-c2ccccc2)cc1C(=O)OC
InChIInChI=1S/C21H28N2O2S2/c1-4-6-10-15(5-2)14-22-21(26)23-19-17(20(24)25-3)13-18(27-19)16-11-8-7-9-12-16/h7-9,11-13,15H,4-6,10,14H2,1-3H3,(H2,22,23,26)
InChIKeyFXRNSNVBNFZBLC-UHFFFAOYSA-N
XLogP5.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.70
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-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19651805
methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 17269525
methyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19652027
ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651342
methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19649348
methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 19653591
methyl 2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19680192
methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 3290629
methyl 2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 40588419
methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19650488
ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 11795959
1-(2-ethylhexyl)-3-(3-fluorophenyl)thiourea
CID 19651728

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate (CID 19651799) is methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate is CCCCC(CC)CNC(=S)Nc1sc(-c2ccccc2)cc1C(=O)OC.
What is the InChIKey of methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate?
The InChIKey is FXRNSNVBNFZBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S2/c1-4-6-10-15(5-2)14-22-21(26)23-19-17(20(24)25-3)13-18(27-19)16-11-8-7-9-12-16/h7-9,11-13,15H,4-6,10,14H2,1-3H3,(H2,22,23,26).
What are the key properties of methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate?
methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate has a molecular weight of 404.60 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19651799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).