1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea

C25H22Cl2N4OS — CID 19679507

IUPAC1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C25H22Cl2N4OS/c1-16-24(29-25(33)28-23-14-19(26)11-12-22(23)27)17(2)31(30-16)15-18-7-6-10-21(13-18)32-20-8-4-3-5-9-20/h3-14H,15H2,1-2H3,(H2,28,29,33)
InChIKeyATYPGEHRJTWUID-UHFFFAOYSA-N
MW497.45 g/mol
LogP7.46
Rot. Bonds6

About 1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea

1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19679507) has the molecular formula C25H22Cl2N4OS and a molecular weight of 497.45 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19679507
Molecular FormulaC25H22Cl2N4OS
Molecular Weight497.45 g/mol
Exact Mass496.09
IUPAC Name1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C25H22Cl2N4OS/c1-16-24(29-25(33)28-23-14-19(26)11-12-22(23)27)17(2)31(30-16)15-18-7-6-10-21(13-18)32-20-8-4-3-5-9-20/h3-14H,15H2,1-2H3,(H2,28,29,33)
InChIKeyATYPGEHRJTWUID-UHFFFAOYSA-N
XLogP7.46
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.45
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea
CID 19344582
1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea
CID 19679536
1-(2,5-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342464
1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19679493
1-(5-chloro-2-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677728
1-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methylphenyl)thiourea
CID 19343774
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19403636
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343810
1-(5-chloro-2-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677886
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea
CID 19677020
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19342579

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea (CID 19679507) is 1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea is Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=S)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is ATYPGEHRJTWUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4OS/c1-16-24(29-25(33)28-23-14-19(26)11-12-22(23)27)17(2)31(30-16)15-18-7-6-10-21(13-18)32-20-8-4-3-5-9-20/h3-14H,15H2,1-2H3,(H2,28,29,33).
What are the key properties of 1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea?
1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 497.45 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19679507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).