methyl 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate

C18H18N4O2S2 — CID 1297310

IUPACmethyl 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cn(C)nc1C
InChIInChI=1S/C18H18N4O2S2/c1-11-14(10-22(2)21-11)19-18(25)20-16-13(17(23)24-3)9-15(26-16)12-7-5-4-6-8-12/h4-10H,1-3H3,(H2,19,20,25)
InChIKeyOLZDNJZTXXCGQA-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.05
Rot. Bonds4

About methyl 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate

methyl 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 1297310) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is methyl 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
PubChem CID1297310
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC Namemethyl 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cn(C)nc1C
InChIInChI=1S/C18H18N4O2S2/c1-11-14(10-22(2)21-11)19-18(25)20-16-13(17(23)24-3)9-15(26-16)12-7-5-4-6-8-12/h4-10H,1-3H3,(H2,19,20,25)
InChIKeyOLZDNJZTXXCGQA-UHFFFAOYSA-N
XLogP4.05
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2056597
Methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 1968518
ethyl 3-(1-methyl-1H-pyrazole-5-amido)-5-phenylthiophene-2-carboxylate
CID 25284527
Methyl 3-[(1-benzylpyrrol-3-yl)carbamoylamino]-5-tert-butylthiophene-2-carboxylate
CID 44326448
3-[3-(1-Benzyl-1H-pyrazol-3-yl)-ureido]-5-tert-butyl-thiophene-2-carboxylic acid methyl ester
CID 44326530
Ethyl 2-anilino-4-phenyl-5-(1-phenylpyrazol-3-yl)thiophene-3-carboxylate
CID 164612568
ethyl 2-(1-methyl-1H-pyrazole-5-carboxamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 831280
methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}-5-phenylthiophene-3-carboxylate
CID 1295382
ethyl 2-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2205127
methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2207123
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate (CID 1297310) is methyl 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cn(C)nc1C.
What is the InChIKey of methyl 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is OLZDNJZTXXCGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c1-11-14(10-22(2)21-11)19-18(25)20-16-13(17(23)24-3)9-15(26-16)12-7-5-4-6-8-12/h4-10H,1-3H3,(H2,19,20,25).
What are the key properties of methyl 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
methyl 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1297310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).