methyl 2-[[(1,3-dimethylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4,5-dimethylthiophene-3-carboxylate

C16H22N4O2S2 — CID 5161226

IUPACmethyl 2-[[(1,3-dimethylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N(C)Cc2cn(C)nc2C)sc(C)c1C
InChIInChI=1S/C16H22N4O2S2/c1-9-11(3)24-14(13(9)15(21)22-6)17-16(23)19(4)7-12-8-20(5)18-10(12)2/h8H,7H2,1-6H3,(H,17,23)
InChIKeyBHFMLIVNHZTCBT-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.02
Rot. Bonds4

About methyl 2-[[(1,3-dimethylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[(1,3-dimethylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 5161226) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is methyl 2-[[(1,3-dimethylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1,3-dimethylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID5161226
Molecular FormulaC16H22N4O2S2
Molecular Weight366.51 g/mol
Exact Mass366.12
IUPAC Namemethyl 2-[[(1,3-dimethylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N(C)Cc2cn(C)nc2C)sc(C)c1C
InChIInChI=1S/C16H22N4O2S2/c1-9-11(3)24-14(13(9)15(21)22-6)17-16(23)19(4)7-12-8-20(5)18-10(12)2/h8H,7H2,1-6H3,(H,17,23)
InChIKeyBHFMLIVNHZTCBT-UHFFFAOYSA-N
XLogP3.02
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(1,3-dimethylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4,5-dimethylthiophene-3-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

3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498171
methyl 2-[[2-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 22196241
2-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500135
methyl 4,5-dimethyl-2-[[2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 8626312
methyl 2-[[2-(3-aminopyrazol-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 62113370
3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122078614
ethyl 4,5-dimethyl-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 103859661
4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498544
methyl 2-[[4-(diethylaminomethyl)benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 55666471
methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19676892
methyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
CID 19677270
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1,3-dimethylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(1,3-dimethylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 5161226) is methyl 2-[[(1,3-dimethylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(1,3-dimethylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(1,3-dimethylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)N(C)Cc2cn(C)nc2C)sc(C)c1C.
What is the InChIKey of methyl 2-[[(1,3-dimethylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is BHFMLIVNHZTCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c1-9-11(3)24-14(13(9)15(21)22-6)17-16(23)19(4)7-12-8-20(5)18-10(12)2/h8H,7H2,1-6H3,(H,17,23).
What are the key properties of methyl 2-[[(1,3-dimethylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[(1,3-dimethylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 366.51 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1,3-dimethylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 5161226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).