bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)-3-phenylpyrazole;methane;hydrate

C25H29ClN4O5S3 — CID 173224241

IUPACbis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)-3-phenylpyrazole;methane;hydrate
SMILESC.CS(=O)(=O)c1ccccc1-n1nc(-c2ccccc2)cc1-c1ccc(Cl)cc1.NC(=O)S.NC(=O)S.O
InChIInChI=1S/C22H17ClN2O2S.2CH3NOS.CH4.H2O/c1-28(26,27)22-10-6-5-9-20(22)25-21(17-11-13-18(23)14-12-17)15-19(24-25)16-7-3-2-4-8-16;2*2-1(3)4;;/h2-15H,1H3;2*(H3,2,3,4);1H4;1H2
InChIKeyZRZYUZNILNYQPP-UHFFFAOYSA-N
MW597.18 g/mol
LogP5.06
Rot. Bonds4

About bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)-3-phenylpyrazole;methane;hydrate

bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)-3-phenylpyrazole;methane;hydrate (PubChem CID 173224241) has the molecular formula C25H29ClN4O5S3 and a molecular weight of 597.18 g/mol. Its IUPAC name is bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)-3-phenylpyrazole;methane;hydrate.

Molecular Properties

Compound Namebis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)-3-phenylpyrazole;methane;hydrate
PubChem CID173224241
Molecular FormulaC25H29ClN4O5S3
Molecular Weight597.18 g/mol
Exact Mass596.10
IUPAC Namebis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)-3-phenylpyrazole;methane;hydrate
SMILESC.CS(=O)(=O)c1ccccc1-n1nc(-c2ccccc2)cc1-c1ccc(Cl)cc1.NC(=O)S.NC(=O)S.O
InChIInChI=1S/C22H17ClN2O2S.2CH3NOS.CH4.H2O/c1-28(26,27)22-10-6-5-9-20(22)25-21(17-11-13-18(23)14-12-17)15-19(24-25)16-7-3-2-4-8-16;2*2-1(3)4;;/h2-15H,1H3;2*(H3,2,3,4);1H4;1H2
InChIKeyZRZYUZNILNYQPP-UHFFFAOYSA-N
XLogP5.06
TPSA169.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.18
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)-3-phenylpyrazole;methane;hydrate?
The IUPAC name of bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)-3-phenylpyrazole;methane;hydrate (CID 173224241) is bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)-3-phenylpyrazole;methane;hydrate.
What is the SMILES notation for bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)-3-phenylpyrazole;methane;hydrate?
The canonical SMILES for bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)-3-phenylpyrazole;methane;hydrate is C.CS(=O)(=O)c1ccccc1-n1nc(-c2ccccc2)cc1-c1ccc(Cl)cc1.NC(=O)S.NC(=O)S.O.
What is the InChIKey of bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)-3-phenylpyrazole;methane;hydrate?
The InChIKey is ZRZYUZNILNYQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S.2CH3NOS.CH4.H2O/c1-28(26,27)22-10-6-5-9-20(22)25-21(17-11-13-18(23)14-12-17)15-19(24-25)16-7-3-2-4-8-16;2*2-1(3)4;;/h2-15H,1H3;2*(H3,2,3,4);1H4;1H2.
What are the key properties of bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)-3-phenylpyrazole;methane;hydrate?
bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)-3-phenylpyrazole;methane;hydrate has a molecular weight of 597.18 g/mol, XLogP of 5.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)-3-phenylpyrazole;methane;hydrate is sourced from PubChem (CID 173224241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).