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

C14H12F3N3O2S2 — CID 4850568

IUPAC1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESNS(=O)(=O)c1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H12F3N3O2S2/c15-14(16,17)9-3-1-4-10(7-9)19-13(23)20-11-5-2-6-12(8-11)24(18,21)22/h1-8H,(H2,18,21,22)(H2,19,20,23)
InChIKeyPKMOKVBCMDCWOC-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.16
Rot. Bonds3

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

1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 4850568) has the molecular formula C14H12F3N3O2S2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID4850568
Molecular FormulaC14H12F3N3O2S2
Molecular Weight375.40 g/mol
Exact Mass375.03
IUPAC Name1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESNS(=O)(=O)c1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H12F3N3O2S2/c15-14(16,17)9-3-1-4-10(7-9)19-13(23)20-11-5-2-6-12(8-11)24(18,21)22/h1-8H,(H2,18,21,22)(H2,19,20,23)
InChIKeyPKMOKVBCMDCWOC-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-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17299540
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
CID 70262336
CID 70262336
1-propan-2-yl-3-(3-sulfamoylphenyl)thiourea
CID 7991852
1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea
CID 4969282
N-(3-sulfamoylphenyl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 4789221
1-propyl-3-(3-sulfamoylphenyl)thiourea
CID 8620369
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
1-(diaminomethylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 45033851
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
3-amino-N-(3-sulfamoylphenyl)-3-sulfanylidenepropanamide
CID 28942449
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368

Frequently Asked Questions

What is the IUPAC name of 1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 4850568) is 1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is NS(=O)(=O)c1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is PKMOKVBCMDCWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S2/c15-14(16,17)9-3-1-4-10(7-9)19-13(23)20-11-5-2-6-12(8-11)24(18,21)22/h1-8H,(H2,18,21,22)(H2,19,20,23).
What are the key properties of 1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(3-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-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 4850568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).