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

C14H14N2O3S2 — CID 3659340

IUPACmethyl 3-[(4-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)Nc1ccc(OC)cc1
InChIInChI=1S/C14H14N2O3S2/c1-18-10-5-3-9(4-6-10)15-14(20)16-11-7-8-21-12(11)13(17)19-2/h3-8H,1-2H3,(H2,15,16,20)
InChIKeyWRNAZIURTAIUPL-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.35
Rot. Bonds4

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

methyl 3-[(4-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate (PubChem CID 3659340) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 3-[(4-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate
PubChem CID3659340
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Namemethyl 3-[(4-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)Nc1ccc(OC)cc1
InChIInChI=1S/C14H14N2O3S2/c1-18-10-5-3-9(4-6-10)15-14(20)16-11-7-8-21-12(11)13(17)19-2/h3-8H,1-2H3,(H2,15,16,20)
InChIKeyWRNAZIURTAIUPL-UHFFFAOYSA-N
XLogP3.35
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Methoxyphenyl)-2-thiophenecarboxamide
CID 573876
Methyl 3-{[(3,4-dimethoxyphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 972050
3-amino-4-(isopropylsulfonyl)-N-(4-methoxyphenyl)-2-thiophenecarboxamide
CID 2815287
Methyl 3-{[(4-fluoroanilino)carbonyl]amino}-2-thiophenecarboxylate
CID 11837143
Methyl 3-{[(2-methoxy-5-methylphenyl)carbamothioyl]amino}thiophene-2-carboxylate
CID 16193785
Methyl 3-[(2,5-dimethoxyphenyl)carbamoylamino]thiophene-2-carboxylate
CID 17284901
Methyl 3-{[(4-methoxyphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 24818490
1-(4-Methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 738881
Methyl 3-[(anilinocarbonothioyl)amino]thiophene-2-carboxylate
CID 6621269
1-(4-Methoxyphenyl)-3-[[oxo(thiophen-2-yl)methyl]amino]thiourea
CID 848930
Methyl 3-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 25116544
Methyl 3-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 25116546

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate (CID 3659340) is methyl 3-[(4-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=S)Nc1ccc(OC)cc1.
What is the InChIKey of methyl 3-[(4-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate?
The InChIKey is WRNAZIURTAIUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-18-10-5-3-9(4-6-10)15-14(20)16-11-7-8-21-12(11)13(17)19-2/h3-8H,1-2H3,(H2,15,16,20).
What are the key properties of methyl 3-[(4-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate?
methyl 3-[(4-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate is sourced from PubChem (CID 3659340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).