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

C18H18N4OS — CID 679920

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylthiourea
SMILESCc1c(NC(=S)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H18N4OS/c1-13-16(20-18(24)19-14-9-5-3-6-10-14)17(23)22(21(13)2)15-11-7-4-8-12-15/h3-12H,1-2H3,(H2,19,20,24)
InChIKeyYGXLLLUEADCXET-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.29
Rot. Bonds3

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

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylthiourea (PubChem CID 679920) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylthiourea
PubChem CID679920
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylthiourea
SMILESCc1c(NC(=S)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H18N4OS/c1-13-16(20-18(24)19-14-9-5-3-6-10-14)17(23)22(21(13)2)15-11-7-4-8-12-15/h3-12H,1-2H3,(H2,19,20,24)
InChIKeyYGXLLLUEADCXET-UHFFFAOYSA-N
XLogP3.29
TPSA50.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Acetylaminoantipyrine
CID 65743
N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-(dimethylamino)propanamide
CID 107150
3-(4-Chlorophenyl)-1-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)urea
CID 24776341
1-(2,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)urea
CID 2211632
2-Butenenitrile, 3-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-ylamino)-
CID 5364915
1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-phenylurea
CID 735751
N-(4-chlorophenyl)-N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)urea
CID 1367800
Antipyrine, 4-(morpholinothiocarbonylamino)-
CID 741654
N-{2,2,2-Trichloro-1-[3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-thioureido]-ethyl}-propionamide
CID 2830531
1-[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)methyl]-3-phenylthiourea (5d)
CID 86766201
ethyl N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]carbamate
CID 748845
prop-2-enyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
CID 2140182

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylthiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylthiourea (CID 679920) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylthiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylthiourea is Cc1c(NC(=S)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylthiourea?
The InChIKey is YGXLLLUEADCXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-13-16(20-18(24)19-14-9-5-3-6-10-14)17(23)22(21(13)2)15-11-7-4-8-12-15/h3-12H,1-2H3,(H2,19,20,24).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylthiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylthiourea has a molecular weight of 338.44 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylthiourea is sourced from PubChem (CID 679920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).