1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea

C16H22N4O2S — CID 23796444

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea
SMILESCCC(CO)NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H22N4O2S/c1-4-12(10-21)17-16(23)18-14-11(2)19(3)20(15(14)22)13-8-6-5-7-9-13/h5-9,12,21H,4,10H2,1-3H3,(H2,17,18,23)
InChIKeyGKGNGNOWCWHCGC-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.54
Rot. Bonds5

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea (PubChem CID 23796444) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea
PubChem CID23796444
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea
SMILESCCC(CO)NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H22N4O2S/c1-4-12(10-21)17-16(23)18-14-11(2)19(3)20(15(14)22)13-8-6-5-7-9-13/h5-9,12,21H,4,10H2,1-3H3,(H2,17,18,23)
InChIKeyGKGNGNOWCWHCGC-UHFFFAOYSA-N
XLogP1.54
TPSA71.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 3904120
N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]pentanamide
CID 92643867
ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
CID 761225
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654214
1-(3,5-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 19687077
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate
CID 9053017
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea
CID 1341532
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
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethylbutanamide
CID 8701756
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxybenzamide
CID 1043889
1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 23912233

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea (CID 23796444) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea is CCC(CO)NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea?
The InChIKey is GKGNGNOWCWHCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-4-12(10-21)17-16(23)18-14-11(2)19(3)20(15(14)22)13-8-6-5-7-9-13/h5-9,12,21H,4,10H2,1-3H3,(H2,17,18,23).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea has a molecular weight of 334.44 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea is sourced from PubChem (CID 23796444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).