methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate

C17H16N4O2S2 — CID 1295382

IUPACmethyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccn(C)n1
InChIInChI=1S/C17H16N4O2S2/c1-21-9-8-14(20-21)18-17(24)19-15-12(16(22)23-2)10-13(25-15)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,18,19,20,24)
InChIKeyVNRIRRXCRVFUBL-UHFFFAOYSA-N
MW372.48 g/mol
LogP3.74
Rot. Bonds4

About methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate

methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 1295382) has the molecular formula C17H16N4O2S2 and a molecular weight of 372.48 g/mol. Its IUPAC name is methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
PubChem CID1295382
Molecular FormulaC17H16N4O2S2
Molecular Weight372.48 g/mol
Exact Mass372.07
IUPAC Namemethyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccn(C)n1
InChIInChI=1S/C17H16N4O2S2/c1-21-9-8-14(20-21)18-17(24)19-15-12(16(22)23-2)10-13(25-15)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,18,19,20,24)
InChIKeyVNRIRRXCRVFUBL-UHFFFAOYSA-N
XLogP3.74
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-5-phenylthiophene-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-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 1968518
methyl 5-tert-butyl-3-(3-(1-methyl-1H-pyrazol-3-yl)ureido)thiophene-2-carboxylate
CID 9797863
methyl 5-tert-butyl-3-(3-(1-ethyl-1H-pyrazol-3-yl)ureido)thiophene-2-carboxylate
CID 9928371
3-[3-(1-Benzyl-1H-pyrazol-3-yl)-ureido]-5-tert-butyl-thiophene-2-carboxylic acid methyl ester
CID 44326530
Methyl 5-tert-butyl-3-[(2-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate
CID 44326786
5-tert-Butyl-3-[3-(1-propyl-1H-pyrazol-3-yl)-ureido]-thiophene-2-carboxylic acid methyl ester
CID 44326798
methyl 5-tert-butyl-3-(3-(1-isopropyl-1H-pyrazol-3-yl)ureido)thiophene-2-carboxylate
CID 44326810
Methyl 5-tert-butyl-3-[(2-phenylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate
CID 44326831
Methyl 5-tert-butyl-3-[(1-phenylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate
CID 44326844
methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2207123
dimethyl 3-methyl-5-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}thiophene-2,4-dicarboxylate
CID 2211104
methyl 6-methyl-2-{[(4-methyl-1H-pyrazol-1-yl)carbonothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2954899

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate (CID 1295382) is methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccn(C)n1.
What is the InChIKey of methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is VNRIRRXCRVFUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S2/c1-21-9-8-14(20-21)18-17(24)19-15-12(16(22)23-2)10-13(25-15)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,18,19,20,24).
What are the key properties of methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 372.48 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1295382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).