bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)pyrazole;methane;prop-1-yne;hydrate

C22H29ClN4O5S3 — CID 173207497

IUPACbis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)pyrazole;methane;prop-1-yne;hydrate
SMILESC.C#CC.CS(=O)(=O)c1ccccc1-n1nccc1-c1ccc(Cl)cc1.NC(=O)S.NC(=O)S.O
InChIInChI=1S/C16H13ClN2O2S.C3H4.2CH3NOS.CH4.H2O/c1-22(20,21)16-5-3-2-4-15(16)19-14(10-11-18-19)12-6-8-13(17)9-7-12;1-3-2;2*2-1(3)4;;/h2-11H,1H3;1H,2H3;2*(H3,2,3,4);1H4;1H2
InChIKeyVLZVHBLEIACHTL-UHFFFAOYSA-N
MW561.15 g/mol
LogP4.04
Rot. Bonds3

About bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)pyrazole;methane;prop-1-yne;hydrate

bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)pyrazole;methane;prop-1-yne;hydrate (PubChem CID 173207497) has the molecular formula C22H29ClN4O5S3 and a molecular weight of 561.15 g/mol. Its IUPAC name is bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)pyrazole;methane;prop-1-yne;hydrate.

Molecular Properties

Compound Namebis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)pyrazole;methane;prop-1-yne;hydrate
PubChem CID173207497
Molecular FormulaC22H29ClN4O5S3
Molecular Weight561.15 g/mol
Exact Mass560.10
IUPAC Namebis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)pyrazole;methane;prop-1-yne;hydrate
SMILESC.C#CC.CS(=O)(=O)c1ccccc1-n1nccc1-c1ccc(Cl)cc1.NC(=O)S.NC(=O)S.O
InChIInChI=1S/C16H13ClN2O2S.C3H4.2CH3NOS.CH4.H2O/c1-22(20,21)16-5-3-2-4-15(16)19-14(10-11-18-19)12-6-8-13(17)9-7-12;1-3-2;2*2-1(3)4;;/h2-11H,1H3;1H,2H3;2*(H3,2,3,4);1H4;1H2
InChIKeyVLZVHBLEIACHTL-UHFFFAOYSA-N
XLogP4.04
TPSA169.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.15
LogP ≤ 54.04
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)pyrazole
CID 173207420
bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)-3-phenylpyrazole;methane;hydrate
CID 173224241
bis(carbamothioic S-acid);2-[5-(3-chloro-4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;methane;prop-1-ene;hydrate
CID 173207550
2-[5-(4-chlorophenyl)-4-methylsulfonylpyrazol-1-yl]benzenesulfonamide
CID 67663311
1-[3-ethyl-6-[2-(2-methylsulfonylphenyl)pyrazol-3-yl]indazol-1-yl]-2-methylpropan-2-ol
CID 68714072
5-but-3-en-2-yl-3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-1,2-oxazole;bis(carbamothioic S-acid);methane;hydrate
CID 173207562
hydroxy-methyl-[1-(2-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]-prop-2-ynoylazanium
CID 22505679
5-(4-chlorophenyl)-N-ethyl-N-methyl-1-(2-sulfamoylphenyl)pyrazole-3-sulfonamide
CID 67647700
2-[3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazol-1-yl]benzenesulfonamide
CID 67580377
2-[5-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide
CID 67581249
bis(carbamothioic S-acid);methane;2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide;prop-1-yne;hydrate
CID 173207145
2-[3-(2-bromophenyl)-5-(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide
CID 67581147

Frequently Asked Questions

What is the IUPAC name of bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)pyrazole;methane;prop-1-yne;hydrate?
The IUPAC name of bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)pyrazole;methane;prop-1-yne;hydrate (CID 173207497) is bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)pyrazole;methane;prop-1-yne;hydrate.
What is the SMILES notation for bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)pyrazole;methane;prop-1-yne;hydrate?
The canonical SMILES for bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)pyrazole;methane;prop-1-yne;hydrate is C.C#CC.CS(=O)(=O)c1ccccc1-n1nccc1-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)pyrazole;methane;prop-1-yne;hydrate?
The InChIKey is VLZVHBLEIACHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S.C3H4.2CH3NOS.CH4.H2O/c1-22(20,21)16-5-3-2-4-15(16)19-14(10-11-18-19)12-6-8-13(17)9-7-12;1-3-2;2*2-1(3)4;;/h2-11H,1H3;1H,2H3;2*(H3,2,3,4);1H4;1H2.
What are the key properties of bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)pyrazole;methane;prop-1-yne;hydrate?
bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)pyrazole;methane;prop-1-yne;hydrate has a molecular weight of 561.15 g/mol, XLogP of 4.04, 3 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)pyrazole;methane;prop-1-yne;hydrate is sourced from PubChem (CID 173207497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).