methyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate

C13H18N2O3S2 — CID 114915714

IUPACmethyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate
SMILESCCCC(C(=O)Nc1c(C)csc1C(=O)OC)C(N)=S
InChIInChI=1S/C13H18N2O3S2/c1-4-5-8(11(14)19)12(16)15-9-7(2)6-20-10(9)13(17)18-3/h6,8H,4-5H2,1-3H3,(H2,14,19)(H,15,16)
InChIKeyDLUZQJGZPRZNMZ-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.48
Rot. Bonds6

About methyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate

methyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate (PubChem CID 114915714) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is methyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate
PubChem CID114915714
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Namemethyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate
SMILESCCCC(C(=O)Nc1c(C)csc1C(=O)OC)C(N)=S
InChIInChI=1S/C13H18N2O3S2/c1-4-5-8(11(14)19)12(16)15-9-7(2)6-20-10(9)13(17)18-3/h6,8H,4-5H2,1-3H3,(H2,14,19)(H,15,16)
InChIKeyDLUZQJGZPRZNMZ-UHFFFAOYSA-N
XLogP2.48
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate
CID 71587156
methyl 3-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylthiophene-2-carboxylate
CID 104983078
methyl 4-methyl-3-[2-[nitroso(propyl)amino]propanoylamino]thiophene-2-carboxylate
CID 171390081
methyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate
CID 114915721
N-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide
CID 107600452
methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
CID 2807911
methyl 3-[[2-(4-aminophenyl)acetyl]amino]-4-methylthiophene-2-carboxylate
CID 114914504
2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide
CID 114257453
methyl 3-(cyclohexanecarbonylamino)-4-methylthiophene-2-carboxylate
CID 3811641
5-[(2-methoxycarbonyl-4-methylthiophen-3-yl)amino]-5-oxopentanoic acid
CID 114915310
2-carbamothioyl-N-(4-methoxy-6-methylpyrimidin-2-yl)pentanamide
CID 107600470
2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide
CID 63672053

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate (CID 114915714) is methyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate is CCCC(C(=O)Nc1c(C)csc1C(=O)OC)C(N)=S.
What is the InChIKey of methyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate?
The InChIKey is DLUZQJGZPRZNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-4-5-8(11(14)19)12(16)15-9-7(2)6-20-10(9)13(17)18-3/h6,8H,4-5H2,1-3H3,(H2,14,19)(H,15,16).
What are the key properties of methyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate?
methyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-carbamothioylpentanoylamino)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 114915714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).