1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea

C14H13F2N3O3S2 — CID 4969282

IUPAC1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1cccc(NC(=S)Nc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C14H13F2N3O3S2/c15-13(16)22-11-6-4-9(5-7-11)18-14(23)19-10-2-1-3-12(8-10)24(17,20)21/h1-8,13H,(H2,17,20,21)(H2,18,19,23)
InChIKeyWVHBICYNUOXRES-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.74
Rot. Bonds5

About 1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea

1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea (PubChem CID 4969282) has the molecular formula C14H13F2N3O3S2 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea
PubChem CID4969282
Molecular FormulaC14H13F2N3O3S2
Molecular Weight373.41 g/mol
Exact Mass373.04
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1cccc(NC(=S)Nc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C14H13F2N3O3S2/c15-13(16)22-11-6-4-9(5-7-11)18-14(23)19-10-2-1-3-12(8-10)24(17,20)21/h1-8,13H,(H2,17,20,21)(H2,18,19,23)
InChIKeyWVHBICYNUOXRES-UHFFFAOYSA-N
XLogP2.74
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4850568
1-propan-2-yl-3-(3-sulfamoylphenyl)thiourea
CID 7991852
1-[(4-methoxyphenyl)methyl]-3-(3-sulfamoylphenyl)thiourea
CID 8620377
1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17299540
1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea
CID 4126128
1-propyl-3-(3-sulfamoylphenyl)thiourea
CID 8620369
1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea
CID 4158492
3-amino-N-(3-sulfamoylphenyl)-3-sulfanylidenepropanamide
CID 28942449
[3-(difluoromethoxy)phenyl]thiourea
CID 51000160
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea
CID 55696852
[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-propan-2-yloxybenzoate
CID 7193300
1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
CID 3695859

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea (CID 4969282) is 1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea is NS(=O)(=O)c1cccc(NC(=S)Nc2ccc(OC(F)F)cc2)c1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea?
The InChIKey is WVHBICYNUOXRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O3S2/c15-13(16)22-11-6-4-9(5-7-11)18-14(23)19-10-2-1-3-12(8-10)24(17,20)21/h1-8,13H,(H2,17,20,21)(H2,18,19,23).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea?
1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea has a molecular weight of 373.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea is sourced from PubChem (CID 4969282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).