1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea

C13H12FN3O2S2 — CID 134097502

IUPAC1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea
SMILESO=S(=O)(NNC(=S)Nc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C13H12FN3O2S2/c14-10-5-4-6-11(9-10)15-13(20)16-17-21(18,19)12-7-2-1-3-8-12/h1-9,17H,(H2,15,16,20)
InChIKeyMEDPBPJZHJDPAS-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.01
Rot. Bonds4

About 1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea

1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea (PubChem CID 134097502) has the molecular formula C13H12FN3O2S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea
PubChem CID134097502
Molecular FormulaC13H12FN3O2S2
Molecular Weight325.39 g/mol
Exact Mass325.04
IUPAC Name1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea
SMILESO=S(=O)(NNC(=S)Nc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C13H12FN3O2S2/c14-10-5-4-6-11(9-10)15-13(20)16-17-21(18,19)12-7-2-1-3-8-12/h1-9,17H,(H2,15,16,20)
InChIKeyMEDPBPJZHJDPAS-UHFFFAOYSA-N
XLogP2.01
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea
CID 12842866
1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
CID 4683854
1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea
CID 134097455
2-(benzenesulfonamido)-N-(3-fluorophenyl)acetamide
CID 891841
1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 19678720
3-(benzenesulfonamido)-N-(3-fluorophenyl)propanamide
CID 9412312
1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea
CID 4126128
(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 54788707
N-(benzenesulfonyl)-3-fluorobenzenesulfonamide
CID 170984094
1-(2,3-dichlorophenyl)-3-[(4-fluorophenyl)sulfonylamino]thiourea
CID 2206508
1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075994
1-(2,4-difluorophenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 25237672

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea (CID 134097502) is 1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea is O=S(=O)(NNC(=S)Nc1cccc(F)c1)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea?
The InChIKey is MEDPBPJZHJDPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S2/c14-10-5-4-6-11(9-10)15-13(20)16-17-21(18,19)12-7-2-1-3-8-12/h1-9,17H,(H2,15,16,20).
What are the key properties of 1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea?
1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea has a molecular weight of 325.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 134097502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).