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

C14H12F3N3O2S2 — CID 17299540

IUPAC1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H12F3N3O2S2/c15-14(16,17)9-2-1-3-11(8-9)20-13(23)19-10-4-6-12(7-5-10)24(18,21)22/h1-8H,(H2,18,21,22)(H2,19,20,23)
InChIKeyLGLDCRZASOCLFZ-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.16
Rot. Bonds3

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

1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 17299540) has the molecular formula C14H12F3N3O2S2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID17299540
Molecular FormulaC14H12F3N3O2S2
Molecular Weight375.40 g/mol
Exact Mass375.03
IUPAC Name1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H12F3N3O2S2/c15-14(16,17)9-2-1-3-11(8-9)20-13(23)19-10-4-6-12(7-5-10)24(18,21)22/h1-8H,(H2,18,21,22)(H2,19,20,23)
InChIKeyLGLDCRZASOCLFZ-UHFFFAOYSA-N
XLogP3.16
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 29056312
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 2813478
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
1-(diaminomethylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 45033851
2-[4-(4-sulfamoylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 60500983
N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 1069109
1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea
CID 4969282
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2212502

Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 17299540) is 1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is LGLDCRZASOCLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S2/c15-14(16,17)9-2-1-3-11(8-9)20-13(23)19-10-4-6-12(7-5-10)24(18,21)22/h1-8H,(H2,18,21,22)(H2,19,20,23).
What are the key properties of 1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 375.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17299540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).