4-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide

C15H19N5O3S — CID 970297

IUPAC4-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=S)Nc2ccc(OC)c(OC)c2)c1C(N)=O
InChIInChI=1S/C15H19N5O3S/c1-4-20-13(14(16)21)10(8-17-20)19-15(24)18-9-5-6-11(22-2)12(7-9)23-3/h5-8H,4H2,1-3H3,(H2,16,21)(H2,18,19,24)
InChIKeyXUZNBVQUSODSHN-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.83
Rot. Bonds6

About 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide

4-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide (PubChem CID 970297) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide
PubChem CID970297
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name4-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=S)Nc2ccc(OC)c(OC)c2)c1C(N)=O
InChIInChI=1S/C15H19N5O3S/c1-4-20-13(14(16)21)10(8-17-20)19-15(24)18-9-5-6-11(22-2)12(7-9)23-3/h5-8H,4H2,1-3H3,(H2,16,21)(H2,18,19,24)
InChIKeyXUZNBVQUSODSHN-UHFFFAOYSA-N
XLogP1.83
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide (CID 970297) is 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide is CCn1ncc(NC(=S)Nc2ccc(OC)c(OC)c2)c1C(N)=O.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide?
The InChIKey is XUZNBVQUSODSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-4-20-13(14(16)21)10(8-17-20)19-15(24)18-9-5-6-11(22-2)12(7-9)23-3/h5-8H,4H2,1-3H3,(H2,16,21)(H2,18,19,24).
What are the key properties of 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide?
4-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide has a molecular weight of 349.42 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 970297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).