3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea

C16H22N4OS — CID 23876878

IUPAC3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea
SMILESCc1c(NC(=S)N(C)C(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H22N4OS/c1-11(2)18(4)16(22)17-14-12(3)19(5)20(15(14)21)13-9-7-6-8-10-13/h6-11H,1-5H3,(H,17,22)
InChIKeySTTVDWUDVHWCPB-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.52
Rot. Bonds3

About 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea

3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea (PubChem CID 23876878) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea.

Molecular Properties

Compound Name3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea
PubChem CID23876878
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea
SMILESCc1c(NC(=S)N(C)C(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H22N4OS/c1-11(2)18(4)16(22)17-14-12(3)19(5)20(15(14)21)13-9-7-6-8-10-13/h6-11H,1-5H3,(H,17,22)
InChIKeySTTVDWUDVHWCPB-UHFFFAOYSA-N
XLogP2.52
TPSA42.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-phenylthiourea
CID 23742225
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea
CID 23820350
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-ethyl-1-(2-hydroxyethyl)thiourea
CID 23767033
1-butan-2-yl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 3904120
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-methylsulfonylanilino)propanamide
CID 2912654
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
CID 3047143
ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
CID 761225
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
2-[benzyl(methyl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 51178917
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578764
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide
CID 23771135

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea?
The IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea (CID 23876878) is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea.
What is the SMILES notation for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea?
The canonical SMILES for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea is Cc1c(NC(=S)N(C)C(C)C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea?
The InChIKey is STTVDWUDVHWCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11(2)18(4)16(22)17-14-12(3)19(5)20(15(14)21)13-9-7-6-8-10-13/h6-11H,1-5H3,(H,17,22).
What are the key properties of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea?
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea has a molecular weight of 318.45 g/mol, XLogP of 2.52, 3 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-methyl-1-propan-2-ylthiourea is sourced from PubChem (CID 23876878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).