3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide

C19H24Cl3N5O2S — CID 3609780

IUPAC3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide
SMILESCc1c(NC(=S)NC(NC(=O)CC(C)C)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H24Cl3N5O2S/c1-11(2)10-14(28)23-17(19(20,21)22)25-18(30)24-15-12(3)26(4)27(16(15)29)13-8-6-5-7-9-13/h5-9,11,17H,10H2,1-4H3,(H,23,28)(H2,24,25,30)
InChIKeyNEDBYDCHUXLCFH-UHFFFAOYSA-N
MW492.86 g/mol
LogP3.63
Rot. Bonds6

About 3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide

3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide (PubChem CID 3609780) has the molecular formula C19H24Cl3N5O2S and a molecular weight of 492.86 g/mol. Its IUPAC name is 3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide
PubChem CID3609780
Molecular FormulaC19H24Cl3N5O2S
Molecular Weight492.86 g/mol
Exact Mass491.07
IUPAC Name3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide
SMILESCc1c(NC(=S)NC(NC(=O)CC(C)C)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H24Cl3N5O2S/c1-11(2)10-14(28)23-17(19(20,21)22)25-18(30)24-15-12(3)26(4)27(16(15)29)13-8-6-5-7-9-13/h5-9,11,17H,10H2,1-4H3,(H,23,28)(H2,24,25,30)
InChIKeyNEDBYDCHUXLCFH-UHFFFAOYSA-N
XLogP3.63
TPSA80.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.86
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
1-(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea
CID 754098
N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]cyclohexanecarboxamide
CID 1327665
2-fluoro-N-{2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]ethyl}acetamide
CID 2830541
N-{1-[(anilinocarbothioyl)amino]-2,2,2-trichloroethyl}-3-methylbutanamide
CID 3091280
N-{2,2,2-Trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-YL)amino]ethyl}acetamide
CID 3096930
4-{[(Diethylamino)thioxomethyl]amino}-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
CID 761224
1-Tert-butyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 872748
2,3-Dimethyl-1-phenyl-4-{[(propylamino)thioxomethyl]amino}-3-pyrazolin-5-one
CID 2140186
1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(2-methylprop-2-en-1-yl)thiourea
CID 701932
Urea, 3-(4-antipyrinyl)-1-cyclohexyl-2-thio-
CID 882669

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide?
The IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide (CID 3609780) is 3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide.
What is the SMILES notation for 3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide?
The canonical SMILES for 3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide is Cc1c(NC(=S)NC(NC(=O)CC(C)C)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide?
The InChIKey is NEDBYDCHUXLCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl3N5O2S/c1-11(2)10-14(28)23-17(19(20,21)22)25-18(30)24-15-12(3)26(4)27(16(15)29)13-8-6-5-7-9-13/h5-9,11,17H,10H2,1-4H3,(H,23,28)(H2,24,25,30).
What are the key properties of 3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide?
3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide has a molecular weight of 492.86 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide is sourced from PubChem (CID 3609780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).