1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea

C26H26N4O2S — CID 19679493

IUPAC1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)Nc2c(C)nn(Cc3cccc(Oc4ccccc4)c3)c2C)c1
InChIInChI=1S/C26H26N4O2S/c1-18-25(28-26(33)27-21-10-8-13-23(16-21)31-3)19(2)30(29-18)17-20-9-7-14-24(15-20)32-22-11-5-4-6-12-22/h4-16H,17H2,1-3H3,(H2,27,28,33)
InChIKeyGPOKRDKXXXQNNL-UHFFFAOYSA-N
MW458.59 g/mol
LogP6.16
Rot. Bonds7

About 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea

1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea (PubChem CID 19679493) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
PubChem CID19679493
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)Nc2c(C)nn(Cc3cccc(Oc4ccccc4)c3)c2C)c1
InChIInChI=1S/C26H26N4O2S/c1-18-25(28-26(33)27-21-10-8-13-23(16-21)31-3)19(2)30(29-18)17-20-9-7-14-24(15-20)32-22-11-5-4-6-12-22/h4-16H,17H2,1-3H3,(H2,27,28,33)
InChIKeyGPOKRDKXXXQNNL-UHFFFAOYSA-N
XLogP6.16
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 56.16
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-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea
CID 19679536
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19342579
1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343777
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343810
1-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methylphenyl)thiourea
CID 19343774
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19343710
1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679507
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19344248
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3-methoxyphenyl)thiourea
CID 99802982
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17379489
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19677088
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea (CID 19679493) is 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)Nc2c(C)nn(Cc3cccc(Oc4ccccc4)c3)c2C)c1.
What is the InChIKey of 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is GPOKRDKXXXQNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-18-25(28-26(33)27-21-10-8-13-23(16-21)31-3)19(2)30(29-18)17-20-9-7-14-24(15-20)32-22-11-5-4-6-12-22/h4-16H,17H2,1-3H3,(H2,27,28,33).
What are the key properties of 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea?
1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 458.59 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 19679493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).