ethyl N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]carbamate

C15H18N4O3S — CID 748845

IUPACethyl N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C15H18N4O3S/c1-4-22-15(21)17-14(23)16-12-10(2)18(3)19(13(12)20)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,16,17,21,23)
InChIKeySZTUOCWDJQXLRA-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.93
Rot. Bonds3

About ethyl N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]carbamate

ethyl N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]carbamate (PubChem CID 748845) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is ethyl N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]carbamate
PubChem CID748845
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Nameethyl N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C15H18N4O3S/c1-4-22-15(21)17-14(23)16-12-10(2)18(3)19(13(12)20)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,16,17,21,23)
InChIKeySZTUOCWDJQXLRA-UHFFFAOYSA-N
XLogP1.93
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Pyrazoline-4-carbamic acid, 2,3-dimethyl-5-oxo-, methyl ester
CID 202291
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
N-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamothioyl]-3-methylbutanamide
CID 5070278
ethyl (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamate
CID 228457
1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)urea
CID 797020
1-(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea
CID 754098
3-(4-Antipyrinyl)-1-phenyl-2-thiourea
CID 679920
3-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1,1-diethyl-urea
CID 735657
5-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-hydrazono]-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 1537245
1-Allyl-5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-hydrazono]-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 1897494
4-{[(Diethylamino)thioxomethyl]amino}-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
CID 761224

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]carbamate?
The IUPAC name of ethyl N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]carbamate (CID 748845) is ethyl N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]carbamate?
The InChIKey is SZTUOCWDJQXLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-4-22-15(21)17-14(23)16-12-10(2)18(3)19(13(12)20)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,16,17,21,23).
What are the key properties of ethyl N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]carbamate?
ethyl N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]carbamate has a molecular weight of 334.40 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]carbamate is sourced from PubChem (CID 748845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).