1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea

C20H29N5O2S — CID 9426041

IUPAC1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea
SMILESCOc1cccc(-n2nc(C)c(CCC(=O)NNC(=S)NC(C)(C)C)c2C)c1
InChIInChI=1S/C20H29N5O2S/c1-13-17(10-11-18(26)22-23-19(28)21-20(3,4)5)14(2)25(24-13)15-8-7-9-16(12-15)27-6/h7-9,12H,10-11H2,1-6H3,(H,22,26)(H2,21,23,28)
InChIKeyCCEFPQAALVUDKW-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.72
Rot. Bonds5

About 1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea

1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea (PubChem CID 9426041) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea
PubChem CID9426041
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea
SMILESCOc1cccc(-n2nc(C)c(CCC(=O)NNC(=S)NC(C)(C)C)c2C)c1
InChIInChI=1S/C20H29N5O2S/c1-13-17(10-11-18(26)22-23-19(28)21-20(3,4)5)14(2)25(24-13)15-8-7-9-16(12-15)27-6/h7-9,12H,10-11H2,1-6H3,(H,22,26)(H2,21,23,28)
InChIKeyCCEFPQAALVUDKW-UHFFFAOYSA-N
XLogP2.72
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoyl]furan-2-carbohydrazide
CID 9367140
1-tert-butyl-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea
CID 9425924
3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 9033059
N-(3,4-dimethylphenyl)-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 9039927
methyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate
CID 9068843
N-[(4-chlorophenyl)methyl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 9042472
3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)propanamide
CID 17471893
2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 114799021
[(2R)-1-amino-1-oxopropan-2-yl] 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 8732968
3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide
CID 9293252
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N'-[2-(4-fluorophenoxy)acetyl]propanehydrazide
CID 9428459
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 8732948

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea (CID 9426041) is 1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea is COc1cccc(-n2nc(C)c(CCC(=O)NNC(=S)NC(C)(C)C)c2C)c1.
What is the InChIKey of 1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea?
The InChIKey is CCEFPQAALVUDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-13-17(10-11-18(26)22-23-19(28)21-20(3,4)5)14(2)25(24-13)15-8-7-9-16(12-15)27-6/h7-9,12H,10-11H2,1-6H3,(H,22,26)(H2,21,23,28).
What are the key properties of 1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea?
1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea has a molecular weight of 403.55 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea is sourced from PubChem (CID 9426041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).