methyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate

C12H14N2O3S2 — CID 114915721

IUPACmethyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C1(C(N)=S)CC1
InChIInChI=1S/C12H14N2O3S2/c1-6-5-19-8(9(15)17-2)7(6)14-11(16)12(3-4-12)10(13)18/h5H,3-4H2,1-2H3,(H2,13,18)(H,14,16)
InChIKeySMNCMZGPDWZHRC-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.85
Rot. Bonds4

About methyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate

methyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate (PubChem CID 114915721) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate
PubChem CID114915721
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Namemethyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C1(C(N)=S)CC1
InChIInChI=1S/C12H14N2O3S2/c1-6-5-19-8(9(15)17-2)7(6)14-11(16)12(3-4-12)10(13)18/h5H,3-4H2,1-2H3,(H2,13,18)(H,14,16)
InChIKeySMNCMZGPDWZHRC-UHFFFAOYSA-N
XLogP1.85
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.85
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

methyl 3-[(1-cyanocyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate
CID 114915703
methyl 4-methyl-3-[(2-methylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate
CID 114915561
methyl 3-(cyclohexanecarbonylamino)-4-methylthiophene-2-carboxylate
CID 3811641
methyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate
CID 114915714
1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclopropane-1-carboxamide
CID 82818999
methyl 3-[[2-(4-aminophenyl)acetyl]amino]-4-methylthiophene-2-carboxylate
CID 114914504
1-carbamothioyl-N-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 80592389
1-carbamothioyl-N-(4-fluoro-2-methylphenyl)cyclopropane-1-carboxamide
CID 80593248
1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide
CID 80592110
1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide
CID 103586162
methyl 3-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylthiophene-2-carboxylate
CID 104983078
1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 80591589

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate (CID 114915721) is methyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)C1(C(N)=S)CC1.
What is the InChIKey of methyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate?
The InChIKey is SMNCMZGPDWZHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c1-6-5-19-8(9(15)17-2)7(6)14-11(16)12(3-4-12)10(13)18/h5H,3-4H2,1-2H3,(H2,13,18)(H,14,16).
What are the key properties of methyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate?
methyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 114915721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).