1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea

C19H17N3O3S2 — CID 134097455

IUPAC1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea
SMILESO=S(=O)(NNC(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C19H17N3O3S2/c23-27(24,18-9-5-2-6-10-18)22-21-19(26)20-15-11-13-17(14-12-15)25-16-7-3-1-4-8-16/h1-14,22H,(H2,20,21,26)
InChIKeyMBPMHCOHSJSXPD-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.66
Rot. Bonds6

About 1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea

1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea (PubChem CID 134097455) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea
PubChem CID134097455
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea
SMILESO=S(=O)(NNC(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C19H17N3O3S2/c23-27(24,18-9-5-2-6-10-18)22-21-19(26)20-15-11-13-17(14-12-15)25-16-7-3-1-4-8-16/h1-14,22H,(H2,20,21,26)
InChIKeyMBPMHCOHSJSXPD-UHFFFAOYSA-N
XLogP3.66
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-phenoxyphenyl)sulfonylamino]-3-phenylurea
CID 12505124
N-[4-[[(4-methoxyphenyl)carbamothioylamino]sulfamoyl]phenyl]acetamide
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1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea
CID 12842866
1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea
CID 134097502
1-amino-3-(4-phenoxyphenyl)thiourea
CID 2760348
1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25046100
1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23959078
1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-phenoxyphenyl)thiourea
CID 25035426
1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
CID 35262665
2-(benzenesulfonamido)-N-(4-phenoxyphenyl)benzamide
CID 3900171
1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea
CID 9469078
N-(4-phenoxyphenyl)ethanethioamide
CID 59402779

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea (CID 134097455) is 1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea is O=S(=O)(NNC(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea?
The InChIKey is MBPMHCOHSJSXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c23-27(24,18-9-5-2-6-10-18)22-21-19(26)20-15-11-13-17(14-12-15)25-16-7-3-1-4-8-16/h1-14,22H,(H2,20,21,26).
What are the key properties of 1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea?
1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea has a molecular weight of 399.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 134097455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).