4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzenecarbothioamide

C32H33N3O4S — CID 145193896

IUPAC4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzenecarbothioamide
SMILESCCNC(=S)c1ccc(-n2nc(/C=C/c3ccc(OC)c(OC)c3)cc2/C=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C32H33N3O4S/c1-6-33-32(40)24-11-15-26(16-12-24)35-27(14-8-23-10-18-29(37-3)31(20-23)39-5)21-25(34-35)13-7-22-9-17-28(36-2)30(19-22)38-4/h7-21H,6H2,1-5H3,(H,33,40)/b13-7+,14-8+
InChIKeyPWRJUVOZIHJZPA-FNCQTZNRSA-N
MW555.70 g/mol
LogP6.53
Rot. Bonds11

About 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzenecarbothioamide

4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzenecarbothioamide (PubChem CID 145193896) has the molecular formula C32H33N3O4S and a molecular weight of 555.70 g/mol. Its IUPAC name is 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzenecarbothioamide
PubChem CID145193896
Molecular FormulaC32H33N3O4S
Molecular Weight555.70 g/mol
Exact Mass555.22
IUPAC Name4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzenecarbothioamide
SMILESCCNC(=S)c1ccc(-n2nc(/C=C/c3ccc(OC)c(OC)c3)cc2/C=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C32H33N3O4S/c1-6-33-32(40)24-11-15-26(16-12-24)35-27(14-8-23-10-18-29(37-3)31(20-23)39-5)21-25(34-35)13-7-22-9-17-28(36-2)30(19-22)38-4/h7-21H,6H2,1-5H3,(H,33,40)/b13-7+,14-8+
InChIKeyPWRJUVOZIHJZPA-FNCQTZNRSA-N
XLogP6.53
TPSA66.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzenecarbothioamide?
The IUPAC name of 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzenecarbothioamide (CID 145193896) is 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzenecarbothioamide.
What is the SMILES notation for 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzenecarbothioamide?
The canonical SMILES for 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzenecarbothioamide is CCNC(=S)c1ccc(-n2nc(/C=C/c3ccc(OC)c(OC)c3)cc2/C=C/c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzenecarbothioamide?
The InChIKey is PWRJUVOZIHJZPA-FNCQTZNRSA-N. The full InChI is InChI=1S/C32H33N3O4S/c1-6-33-32(40)24-11-15-26(16-12-24)35-27(14-8-23-10-18-29(37-3)31(20-23)39-5)21-25(34-35)13-7-22-9-17-28(36-2)30(19-22)38-4/h7-21H,6H2,1-5H3,(H,33,40)/b13-7+,14-8+.
What are the key properties of 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzenecarbothioamide?
4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzenecarbothioamide has a molecular weight of 555.70 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzenecarbothioamide is sourced from PubChem (CID 145193896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).