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

C20H22N4OS — CID 19679536

IUPAC1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea
SMILESCNC(=S)Nc1c(C)nn(Cc2cccc(Oc3ccccc3)c2)c1C
InChIInChI=1S/C20H22N4OS/c1-14-19(22-20(26)21-3)15(2)24(23-14)13-16-8-7-11-18(12-16)25-17-9-5-4-6-10-17/h4-12H,13H2,1-3H3,(H2,21,22,26)
InChIKeySCJGITICJSHSTP-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.26
Rot. Bonds5

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

1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea (PubChem CID 19679536) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea
PubChem CID19679536
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea
SMILESCNC(=S)Nc1c(C)nn(Cc2cccc(Oc3ccccc3)c2)c1C
InChIInChI=1S/C20H22N4OS/c1-14-19(22-20(26)21-3)15(2)24(23-14)13-16-8-7-11-18(12-16)25-17-9-5-4-6-10-17/h4-12H,13H2,1-3H3,(H2,21,22,26)
InChIKeySCJGITICJSHSTP-UHFFFAOYSA-N
XLogP4.26
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.26
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-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19679493
1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679507
4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate
CID 5184450
1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-methylthiourea
CID 19344472
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-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343810
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19344248
1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343777
(1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124775003
1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504909
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
CID 19342709

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea?
The IUPAC name of 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea (CID 19679536) is 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea.
What is the SMILES notation for 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea?
The canonical SMILES for 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea is CNC(=S)Nc1c(C)nn(Cc2cccc(Oc3ccccc3)c2)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea?
The InChIKey is SCJGITICJSHSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-14-19(22-20(26)21-3)15(2)24(23-14)13-16-8-7-11-18(12-16)25-17-9-5-4-6-10-17/h4-12H,13H2,1-3H3,(H2,21,22,26).
What are the key properties of 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea?
1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea has a molecular weight of 366.49 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea is sourced from PubChem (CID 19679536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).