1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea

C24H30N4O2S — CID 19342896

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCCOc1ccc(CCNC(=S)Nc2cnn(Cc3ccccc3C)c2)cc1OCC
InChIInChI=1S/C24H30N4O2S/c1-4-29-22-11-10-19(14-23(22)30-5-2)12-13-25-24(31)27-21-15-26-28(17-21)16-20-9-7-6-8-18(20)3/h6-11,14-15,17H,4-5,12-13,16H2,1-3H3,(H2,25,27,31)
InChIKeyMPJWPCIACSEMRZ-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.57
Rot. Bonds10

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19342896) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19342896
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCCOc1ccc(CCNC(=S)Nc2cnn(Cc3ccccc3C)c2)cc1OCC
InChIInChI=1S/C24H30N4O2S/c1-4-29-22-11-10-19(14-23(22)30-5-2)12-13-25-24(31)27-21-15-26-28(17-21)16-20-9-7-6-8-18(20)3/h6-11,14-15,17H,4-5,12-13,16H2,1-3H3,(H2,25,27,31)
InChIKeyMPJWPCIACSEMRZ-UHFFFAOYSA-N
XLogP4.57
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea
CID 17022217
1-(2-ethoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342898
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19344200
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea
CID 19344201
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
CID 19445560
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea
CID 19344175
1-[3-(diethylamino)propyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342891
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19344215
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea
CID 19344180
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8659242
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19344221
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(2-methylphenoxy)acetamide
CID 19338560

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea (CID 19342896) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea is CCOc1ccc(CCNC(=S)Nc2cnn(Cc3ccccc3C)c2)cc1OCC.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is MPJWPCIACSEMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-4-29-22-11-10-19(14-23(22)30-5-2)12-13-25-24(31)27-21-15-26-28(17-21)16-20-9-7-6-8-18(20)3/h6-11,14-15,17H,4-5,12-13,16H2,1-3H3,(H2,25,27,31).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 438.60 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19342896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).