S-[4-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

C19H17ClN4O2S — CID 56532930

IUPACS-[4-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C19H17ClN4O2S/c1-23(2)19(26)27-17-9-5-15(6-10-17)22-18(25)13-11-21-24(12-13)16-7-3-14(20)4-8-16/h3-12H,1-2H3,(H,22,25)
InChIKeyJGROILLNLKBGNV-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.55
Rot. Bonds4

About S-[4-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56532930) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is S-[4-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56532930
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC NameS-[4-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C19H17ClN4O2S/c1-23(2)19(26)27-17-9-5-15(6-10-17)22-18(25)13-11-21-24(12-13)16-7-3-14(20)4-8-16/h3-12H,1-2H3,(H,22,25)
InChIKeyJGROILLNLKBGNV-UHFFFAOYSA-N
XLogP4.55
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-N-[4-(dimethylamino)-3-methylphenyl]pyrazole-4-carboxamide
CID 55774788
1-(4-chlorophenyl)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxamide
CID 55892350
1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide
CID 50772918
1-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 20931902
N-[3-(benzenesulfonamido)-4-methylphenyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide
CID 55839751
1-phenyl-N-(1-phenylpyrazol-4-yl)pyrazole-4-carboxamide
CID 171981866
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 134029541
1-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)pyrazole-4-carboxamide
CID 46488849
N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-1-phenylpyrazole-4-carboxamide
CID 29202603
1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25468256
N-[4-(4-chloropyrazol-1-yl)phenyl]-3-methoxybenzamide
CID 35761483
N-(1-amino-2,3-dimethylbutan-2-yl)-1-(4-chlorophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119607994

Frequently Asked Questions

What is the IUPAC name of S-[4-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56532930) is S-[4-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of S-[4-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is JGROILLNLKBGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-23(2)19(26)27-17-9-5-15(6-10-17)22-18(25)13-11-21-24(12-13)16-7-3-14(20)4-8-16/h3-12H,1-2H3,(H,22,25).
What are the key properties of S-[4-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 400.89 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56532930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).