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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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).