1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea

C20H21ClN4S — CID 11036423

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea
SMILESCC(C)(C)c1cc(NC(=S)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H21ClN4S/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)
InChIKeyKRYNJPWYYDQKNN-UHFFFAOYSA-N
MW384.94 g/mol
LogP5.63
Rot. Bonds3

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea (PubChem CID 11036423) has the molecular formula C20H21ClN4S and a molecular weight of 384.94 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea
PubChem CID11036423
Molecular FormulaC20H21ClN4S
Molecular Weight384.94 g/mol
Exact Mass384.12
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea
SMILESCC(C)(C)c1cc(NC(=S)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H21ClN4S/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)
InChIKeyKRYNJPWYYDQKNN-UHFFFAOYSA-N
XLogP5.63
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.94
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea 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

1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea
CID 446816
1H-Pyrazol-5-amine, 1-(4-chlorophenyl)-3-methyl-
CID 170301
N-((3Z)-5-Tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene)-N'-(4-chlorophenyl)urea
CID 656949
1-(3-Tert-Butyl-1-Phenyl-1h-Pyrazol-5-Yl)-3-(2,3-Dichlorophenyl)urea
CID 5327064
Pyrazolourea, 1a
CID 25210518
N-(3,4-dichlorophenyl)-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea
CID 2815052
N-(3-chlorophenyl)-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea
CID 2815115
N-(1-tert-butyl-3-cyclopropyl-1H-pyrazol-5-yl)-N'-(4-chlorophenyl)urea
CID 339572
3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-phenylurea
CID 770920
N-(1-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-yl)-1-phenyl-1H-tetrazol-5-amine
CID 2033394
1-[5-tert-Butyl-2-(4-chloro-phenyl)-2H-pyrazol-3-yl]-3-(2,3-dichloro-phenyl)-urea
CID 9954785
1-(1-(3-(2-aminoethyl)phenyl)-3-tert-butyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 21867288

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea (CID 11036423) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea is CC(C)(C)c1cc(NC(=S)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea?
The InChIKey is KRYNJPWYYDQKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4S/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea has a molecular weight of 384.94 g/mol, XLogP of 5.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 11036423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).