3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea

C18H22N4OS — CID 23820350

IUPAC3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C18H22N4OS/c1-5-12-21(13-6-2)18(24)19-16-14(3)20(4)22(17(16)23)15-10-8-7-9-11-15/h5-11H,1-2,12-13H2,3-4H3,(H,19,24)
InChIKeyCEASJXHMDKVYNI-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.86
Rot. Bonds6

About 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea

3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea (PubChem CID 23820350) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea.

Molecular Properties

Compound Name3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea
PubChem CID23820350
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C18H22N4OS/c1-5-12-21(13-6-2)18(24)19-16-14(3)20(4)22(17(16)23)15-10-8-7-9-11-15/h5-11H,1-2,12-13H2,3-4H3,(H,19,24)
InChIKeyCEASJXHMDKVYNI-UHFFFAOYSA-N
XLogP2.86
TPSA42.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-ethyl-1-(2-hydroxyethyl)thiourea
CID 23767033
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-ethyl-1-phenylthiourea
CID 23742225
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea
CID 23876878
ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
CID 761225
ethenyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamate
CID 24844252
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 9375107
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)but-2-enamide
CID 75611382
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide
CID 23771135
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-hydroxyphenyl)thiourea
CID 4913276
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 34673124

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea?
The IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea (CID 23820350) is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea.
What is the SMILES notation for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea?
The canonical SMILES for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea is C=CCN(CC=C)C(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea?
The InChIKey is CEASJXHMDKVYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-5-12-21(13-6-2)18(24)19-16-14(3)20(4)22(17(16)23)15-10-8-7-9-11-15/h5-11H,1-2,12-13H2,3-4H3,(H,19,24).
What are the key properties of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea?
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea has a molecular weight of 342.47 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea is sourced from PubChem (CID 23820350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).