4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate

C20H17N2O3S2- — CID 163415422

IUPAC4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate
SMILESO=S([O-])c1ccc(Oc2ccc(NC(=S)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C20H18N2O3S2/c23-27(24)19-12-10-18(11-13-19)25-17-8-6-16(7-9-17)22-20(26)21-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,23,24)(H2,21,22,26)/p-1
InChIKeyBTUGYLYRFSOFOQ-UHFFFAOYSA-M
MW397.50 g/mol
LogP4.20
Rot. Bonds6

About 4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate

4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate (PubChem CID 163415422) has the molecular formula C20H17N2O3S2- and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate.

Molecular Properties

Compound Name4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate
PubChem CID163415422
Molecular FormulaC20H17N2O3S2-
Molecular Weight397.50 g/mol
Exact Mass397.07
IUPAC Name4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate
SMILESO=S([O-])c1ccc(Oc2ccc(NC(=S)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C20H18N2O3S2/c23-27(24)19-12-10-18(11-13-19)25-17-8-6-16(7-9-17)22-20(26)21-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,23,24)(H2,21,22,26)/p-1
InChIKeyBTUGYLYRFSOFOQ-UHFFFAOYSA-M
XLogP4.20
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-[(4-phenylmethoxyphenyl)methyl]thiourea
CID 168880124
1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea
CID 100569536
1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091
1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea
CID 18290006
1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 2210967
1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea
CID 3625084
1-[4-(4-ethoxyphenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 18274591
1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077073
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
1-amino-3-(4-phenoxyphenyl)thiourea
CID 2760348
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate?
The IUPAC name of 4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate (CID 163415422) is 4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate.
What is the SMILES notation for 4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate?
The canonical SMILES for 4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate is O=S([O-])c1ccc(Oc2ccc(NC(=S)NCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate?
The InChIKey is BTUGYLYRFSOFOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18N2O3S2/c23-27(24)19-12-10-18(11-13-19)25-17-8-6-16(7-9-17)22-20(26)21-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,23,24)(H2,21,22,26)/p-1.
What are the key properties of 4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate?
4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate has a molecular weight of 397.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate is sourced from PubChem (CID 163415422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).