1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea

C25H26N4O2S — CID 19344180

IUPAC1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea
SMILESCCOc1ccc(Cn2cc(NC(=S)Nc3cccc4ccccc34)cn2)cc1OCC
InChIInChI=1S/C25H26N4O2S/c1-3-30-23-13-12-18(14-24(23)31-4-2)16-29-17-20(15-26-29)27-25(32)28-22-11-7-9-19-8-5-6-10-21(19)22/h5-15,17H,3-4,16H2,1-2H3,(H2,27,28,32)
InChIKeyCITBJVRSSDEYNL-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.69
Rot. Bonds8

About 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea

1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea (PubChem CID 19344180) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea
PubChem CID19344180
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea
SMILESCCOc1ccc(Cn2cc(NC(=S)Nc3cccc4ccccc34)cn2)cc1OCC
InChIInChI=1S/C25H26N4O2S/c1-3-30-23-13-12-18(14-24(23)31-4-2)16-29-17-20(15-26-29)27-25(32)28-22-11-7-9-19-8-5-6-10-21(19)22/h5-15,17H,3-4,16H2,1-2H3,(H2,27,28,32)
InChIKeyCITBJVRSSDEYNL-UHFFFAOYSA-N
XLogP5.69
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.69
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-[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-(3-methylphenyl)thiourea
CID 19344175
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea
CID 19344201
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea
CID 19344135
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19344221
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-ethoxyphenyl)thiourea
CID 19343036
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19344215
methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate
CID 19344638
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342896
1-(2-ethoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342898
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19344223
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea
CID 17022217

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea (CID 19344180) is 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea is CCOc1ccc(Cn2cc(NC(=S)Nc3cccc4ccccc34)cn2)cc1OCC.
What is the InChIKey of 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea?
The InChIKey is CITBJVRSSDEYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-3-30-23-13-12-18(14-24(23)31-4-2)16-29-17-20(15-26-29)27-25(32)28-22-11-7-9-19-8-5-6-10-21(19)22/h5-15,17H,3-4,16H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea?
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea has a molecular weight of 446.58 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 19344180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).