4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-ethylpyrazole-5-carboxamide

C17H23N5O3S — CID 1296840

IUPAC4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=S)NCCc2ccc(OC)c(OC)c2)c1C(N)=O
InChIInChI=1S/C17H23N5O3S/c1-4-22-15(16(18)23)12(10-20-22)21-17(26)19-8-7-11-5-6-13(24-2)14(9-11)25-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,23)(H2,19,21,26)
InChIKeyCEHMKYWICPLITA-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.55
Rot. Bonds8

About 4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-ethylpyrazole-5-carboxamide

4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-ethylpyrazole-5-carboxamide (PubChem CID 1296840) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-ethylpyrazole-5-carboxamide
PubChem CID1296840
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=S)NCCc2ccc(OC)c(OC)c2)c1C(N)=O
InChIInChI=1S/C17H23N5O3S/c1-4-22-15(16(18)23)12(10-20-22)21-17(26)19-8-7-11-5-6-13(24-2)14(9-11)25-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,23)(H2,19,21,26)
InChIKeyCEHMKYWICPLITA-UHFFFAOYSA-N
XLogP1.55
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.55
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-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-ethylpyrazole-5-carboxamide (CID 1296840) is 4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-ethylpyrazole-5-carboxamide is CCn1ncc(NC(=S)NCCc2ccc(OC)c(OC)c2)c1C(N)=O.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-ethylpyrazole-5-carboxamide?
The InChIKey is CEHMKYWICPLITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-4-22-15(16(18)23)12(10-20-22)21-17(26)19-8-7-11-5-6-13(24-2)14(9-11)25-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,23)(H2,19,21,26).
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-ethylpyrazole-5-carboxamide?
4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-ethylpyrazole-5-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 1296840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).