methyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate

C17H20N2O2S2 — CID 17298675

IUPACmethyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate
SMILESCCCCc1ccc(NC(=S)Nc2ccsc2C(=O)OC)cc1
InChIInChI=1S/C17H20N2O2S2/c1-3-4-5-12-6-8-13(9-7-12)18-17(22)19-14-10-11-23-15(14)16(20)21-2/h6-11H,3-5H2,1-2H3,(H2,18,19,22)
InChIKeyJEPVYWXRKSTWGI-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.69
Rot. Bonds6

About methyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate

methyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate (PubChem CID 17298675) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is methyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate
PubChem CID17298675
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Namemethyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate
SMILESCCCCc1ccc(NC(=S)Nc2ccsc2C(=O)OC)cc1
InChIInChI=1S/C17H20N2O2S2/c1-3-4-5-12-6-8-13(9-7-12)18-17(22)19-14-10-11-23-15(14)16(20)21-2/h6-11H,3-5H2,1-2H3,(H2,18,19,22)
InChIKeyJEPVYWXRKSTWGI-UHFFFAOYSA-N
XLogP4.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.69
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

N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649094
methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate
CID 114246788
1-(4-butylphenyl)-3-(dimethylamino)thiourea
CID 8626030
methyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate
CID 46506384
1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678912
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea
CID 17283336
1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488849
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate
CID 114875732
ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2210109

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate (CID 17298675) is methyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate is CCCCc1ccc(NC(=S)Nc2ccsc2C(=O)OC)cc1.
What is the InChIKey of methyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate?
The InChIKey is JEPVYWXRKSTWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-3-4-5-12-6-8-13(9-7-12)18-17(22)19-14-10-11-23-15(14)16(20)21-2/h6-11H,3-5H2,1-2H3,(H2,18,19,22).
What are the key properties of methyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate?
methyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate is sourced from PubChem (CID 17298675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).