sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride

C13H11Cl2N2NaO2S2 — CID 173361364

IUPACsodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride
SMILESO=S(=O)(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C13H10Cl2N2O2S2.Na.H/c14-9-6-10(15)8-11(7-9)16-13(20)17-21(18,19)12-4-2-1-3-5-12;;/h1-8H,(H2,16,17,20);;/q;+1;-1
InChIKeyHPQCXVJEHRZTSC-UHFFFAOYSA-N
MW385.27 g/mol
LogP0.79
Rot. Bonds3

About sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride

sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride (PubChem CID 173361364) has the molecular formula C13H11Cl2N2NaO2S2 and a molecular weight of 385.27 g/mol. Its IUPAC name is sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride.

Molecular Properties

Compound Namesodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride
PubChem CID173361364
Molecular FormulaC13H11Cl2N2NaO2S2
Molecular Weight385.27 g/mol
Exact Mass383.95
IUPAC Namesodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride
SMILESO=S(=O)(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C13H10Cl2N2O2S2.Na.H/c14-9-6-10(15)8-11(7-9)16-13(20)17-21(18,19)12-4-2-1-3-5-12;;/h1-8H,(H2,16,17,20);;/q;+1;-1
InChIKeyHPQCXVJEHRZTSC-UHFFFAOYSA-N
XLogP0.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea
CID 12842866
1-(4-ethylphenyl)sulfonyl-3-phenylthiourea
CID 955775
1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea
CID 139645074
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea
CID 19679968
N-[(3,5-dichlorophenyl)carbamothioyl]-2-phenoxyacetamide
CID 1014402
N-[4-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954830
1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea
CID 4126128
N-(benzenesulfonyl)-4-chlorobenzamide
CID 2355220
1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea
CID 155810324
1-(benzenesulfonyl)-N-(3,5-dichlorophenyl)pyrrole-2-carboxamide
CID 70983634
1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylthiourea
CID 56601076
1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea
CID 118713281

Frequently Asked Questions

What is the IUPAC name of sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride?
The IUPAC name of sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride (CID 173361364) is sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride.
What is the SMILES notation for sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride?
The canonical SMILES for sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride is O=S(=O)(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride?
The InChIKey is HPQCXVJEHRZTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O2S2.Na.H/c14-9-6-10(15)8-11(7-9)16-13(20)17-21(18,19)12-4-2-1-3-5-12;;/h1-8H,(H2,16,17,20);;/q;+1;-1.
What are the key properties of sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride?
sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride has a molecular weight of 385.27 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride is sourced from PubChem (CID 173361364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).