methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate

C12H16N2O3S2 — CID 114291899

IUPACmethyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate
SMILESCCC(C)(C(=O)Nc1ccsc1C(=O)OC)C(N)=S
InChIInChI=1S/C12H16N2O3S2/c1-4-12(2,10(13)18)11(16)14-7-5-6-19-8(7)9(15)17-3/h5-6H,4H2,1-3H3,(H2,13,18)(H,14,16)
InChIKeyGCELKAHJYYUSNQ-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.18
Rot. Bonds5

About methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate

methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate (PubChem CID 114291899) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate
PubChem CID114291899
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Namemethyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate
SMILESCCC(C)(C(=O)Nc1ccsc1C(=O)OC)C(N)=S
InChIInChI=1S/C12H16N2O3S2/c1-4-12(2,10(13)18)11(16)14-7-5-6-19-8(7)9(15)17-3/h5-6H,4H2,1-3H3,(H2,13,18)(H,14,16)
InChIKeyGCELKAHJYYUSNQ-UHFFFAOYSA-N
XLogP2.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.18
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-[(2-amino-2-methylbutanoyl)amino]thiophene-2-carboxylate
CID 79805278
methyl 3-[[2-(ethylamino)-2-methylpropanoyl]amino]thiophene-2-carboxylate
CID 62836849
methyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate
CID 19655448
methyl 3-[(4-ethoxy-4-oxobut-1-en-2-yl)amino]thiophene-2-carboxylate
CID 58938225
methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate
CID 79023231
methyl 3-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate
CID 69175818
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide
CID 114291833
methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate
CID 114246788
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
methyl 3-(2-methylpropanoylamino)thiophene-2-carboxylate
CID 4108556

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate (CID 114291899) is methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate is CCC(C)(C(=O)Nc1ccsc1C(=O)OC)C(N)=S.
What is the InChIKey of methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate?
The InChIKey is GCELKAHJYYUSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-4-12(2,10(13)18)11(16)14-7-5-6-19-8(7)9(15)17-3/h5-6H,4H2,1-3H3,(H2,13,18)(H,14,16).
What are the key properties of methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate?
methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 114291899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).