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

C16H22N4OS — CID 872748

IUPAC1-tert-butyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)NC(C)(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H22N4OS/c1-11-13(17-15(22)18-16(2,3)4)14(21)20(19(11)5)12-9-7-6-8-10-12/h6-10H,1-5H3,(H2,17,18,22)
InChIKeyUZQVADXJNFKINJ-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.57
Rot. Bonds2

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

1-tert-butyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea (PubChem CID 872748) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-tert-butyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
PubChem CID872748
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-tert-butyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)NC(C)(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H22N4OS/c1-11-13(17-15(22)18-16(2,3)4)14(21)20(19(11)5)12-9-7-6-8-10-12/h6-10H,1-5H3,(H2,17,18,22)
InChIKeyUZQVADXJNFKINJ-UHFFFAOYSA-N
XLogP2.57
TPSA50.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methylaminoantipyrine
CID 10618
Ramifenazone
CID 5037
4-Acetylaminoantipyrine
CID 65743
N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-(dimethylamino)propanamide
CID 107150
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-methylbutanamide
CID 903616
Ramifenazone hydrochloride
CID 83592
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
1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)urea
CID 797020
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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The IUPAC name of 1-tert-butyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea (CID 872748) is 1-tert-butyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea is Cc1c(NC(=S)NC(C)(C)C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-tert-butyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The InChIKey is UZQVADXJNFKINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11-13(17-15(22)18-16(2,3)4)14(21)20(19(11)5)12-9-7-6-8-10-12/h6-10H,1-5H3,(H2,17,18,22).
What are the key properties of 1-tert-butyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
1-tert-butyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea has a molecular weight of 318.45 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea is sourced from PubChem (CID 872748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).