1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-methanimidoylthiourea

C15H12ClF3N4O2S2 — CID 153379639

IUPAC1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-methanimidoylthiourea
SMILES[H]/N=C/N(C(N)=S)c1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H12ClF3N4O2S2/c16-13-6-1-9(7-12(13)15(17,18)19)22-27(24,25)11-4-2-10(3-5-11)23(8-20)14(21)26/h1-8,20,22H,(H2,21,26)/b20-8+
InChIKeyNRRBFLZHYRIGTK-DNTJNYDQSA-N
MW436.87 g/mol
LogP3.82
Rot. Bonds5

About 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-methanimidoylthiourea

1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-methanimidoylthiourea (PubChem CID 153379639) has the molecular formula C15H12ClF3N4O2S2 and a molecular weight of 436.87 g/mol. Its IUPAC name is 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-methanimidoylthiourea.

Molecular Properties

Compound Name1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-methanimidoylthiourea
PubChem CID153379639
Molecular FormulaC15H12ClF3N4O2S2
Molecular Weight436.87 g/mol
Exact Mass436.00
IUPAC Name1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-methanimidoylthiourea
SMILES[H]/N=C/N(C(N)=S)c1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H12ClF3N4O2S2/c16-13-6-1-9(7-12(13)15(17,18)19)22-27(24,25)11-4-2-10(3-5-11)23(8-20)14(21)26/h1-8,20,22H,(H2,21,26)/b20-8+
InChIKeyNRRBFLZHYRIGTK-DNTJNYDQSA-N
XLogP3.82
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-methanimidoylthiourea?
The IUPAC name of 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-methanimidoylthiourea (CID 153379639) is 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-methanimidoylthiourea.
What is the SMILES notation for 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-methanimidoylthiourea?
The canonical SMILES for 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-methanimidoylthiourea is [H]/N=C/N(C(N)=S)c1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-methanimidoylthiourea?
The InChIKey is NRRBFLZHYRIGTK-DNTJNYDQSA-N. The full InChI is InChI=1S/C15H12ClF3N4O2S2/c16-13-6-1-9(7-12(13)15(17,18)19)22-27(24,25)11-4-2-10(3-5-11)23(8-20)14(21)26/h1-8,20,22H,(H2,21,26)/b20-8+.
What are the key properties of 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-methanimidoylthiourea?
1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-methanimidoylthiourea has a molecular weight of 436.87 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-methanimidoylthiourea is sourced from PubChem (CID 153379639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).