methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate

C18H17FN4O2S2 — CID 19677211

IUPACmethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C18H17FN4O2S2/c1-11-7-15(17(24)25-2)16(27-11)22-18(26)21-14-8-20-23(10-14)9-12-3-5-13(19)6-4-12/h3-8,10H,9H2,1-2H3,(H2,21,22,26)
InChIKeyHWJOKJDUEXOARC-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.04
Rot. Bonds5

About methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate

methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate (PubChem CID 19677211) has the molecular formula C18H17FN4O2S2 and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate
PubChem CID19677211
Molecular FormulaC18H17FN4O2S2
Molecular Weight404.49 g/mol
Exact Mass404.08
IUPAC Namemethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C18H17FN4O2S2/c1-11-7-15(17(24)25-2)16(27-11)22-18(26)21-14-8-20-23(10-14)9-12-3-5-13(19)6-4-12/h3-8,10H,9H2,1-2H3,(H2,21,22,26)
InChIKeyHWJOKJDUEXOARC-UHFFFAOYSA-N
XLogP4.04
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-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

methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}-5-phenylthiophene-3-carboxylate
CID 1295382
methyl 2-{[(3-carbamoyl-1-ethyl-1H-pyrazol-4-yl)carbamothioyl]amino}-5-ethylthiophene-3-carboxylate
CID 2207242
methyl 2-{[(5-carbamoyl-1-methyl-1H-pyrazol-4-yl)carbamothioyl]amino}-5-methylthiophene-3-carboxylate
CID 2209266
methyl 2-({[2-(4-chloro-1H-pyrazol-1-yl)ethyl]carbamothioyl}amino)-5-methylthiophene-3-carboxylate
CID 2211484
methyl 2-[({[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amino}carbonothioyl)amino]-5-methyl-3-thiophenecarboxylate
CID 2955454
Methyl 2-{[({4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl}amino)thioxomethyl]amino}-5-ethylthiophene-3-carboxylate
CID 1294873
methyl 2-({[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-4-yl]carbamothioyl}amino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 1295838
methyl 4-ethyl-5-methyl-2-({[1-(pentafluorobenzyl)-1H-pyrazol-3-yl]carbamothioyl}amino)thiophene-3-carboxylate
CID 2211171
methyl 5-(dimethylcarbamoyl)-4-methyl-2-({[1-(pentafluorobenzyl)-1H-pyrazol-3-yl]carbamothioyl}amino)thiophene-3-carboxylate
CID 2211576
methyl 2-({[3,5-dimethyl-1-(pentafluorobenzyl)-1H-pyrazol-4-yl]carbamothioyl}amino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 2211710
2-[[(1E,3Z)-1-amino-5-methylidene-7-[(1-methylpyrazol-4-yl)amino]-7-oxohepta-1,3-dienyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 89223141
methyl 2-{[(1,3-dimethyl-1H-pyrazol-4-yl)carbamothioyl]amino}-5-phenylthiophene-3-carboxylate
CID 1297310

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate (CID 19677211) is methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)Nc1cnn(Cc2ccc(F)cc2)c1.
What is the InChIKey of methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is HWJOKJDUEXOARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S2/c1-11-7-15(17(24)25-2)16(27-11)22-18(26)21-14-8-20-23(10-14)9-12-3-5-13(19)6-4-12/h3-8,10H,9H2,1-2H3,(H2,21,22,26).
What are the key properties of methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19677211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).