1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-methylthiourea

C12H9F6N5O2S2 — CID 56601074

IUPAC1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-methylthiourea
SMILESCNC(=S)NS(=O)(=O)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
InChIInChI=1S/C12H9F6N5O2S2/c1-19-10(26)22-27(24,25)7-4-2-6(3-5-7)23-8(11(13,14)15)20-21-9(23)12(16,17)18/h2-5H,1H3,(H2,19,22,26)
InChIKeyKSNRFVJDIKAHRC-UHFFFAOYSA-N
MW433.36 g/mol
LogP2.09
Rot. Bonds3

About 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-methylthiourea

1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-methylthiourea (PubChem CID 56601074) has the molecular formula C12H9F6N5O2S2 and a molecular weight of 433.36 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-methylthiourea.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-methylthiourea
PubChem CID56601074
Molecular FormulaC12H9F6N5O2S2
Molecular Weight433.36 g/mol
Exact Mass433.01
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-methylthiourea
SMILESCNC(=S)NS(=O)(=O)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
InChIInChI=1S/C12H9F6N5O2S2/c1-19-10(26)22-27(24,25)7-4-2-6(3-5-7)23-8(11(13,14)15)20-21-9(23)12(16,17)18/h2-5H,1H3,(H2,19,22,26)
InChIKeyKSNRFVJDIKAHRC-UHFFFAOYSA-N
XLogP2.09
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 4841325
4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]benzenesulfonamide
CID 56600865
N-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide
CID 56600866
4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide
CID 56600867
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexyl-urea
CID 56601071
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenyl-urea
CID 56601072
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexyl-thiourea
CID 56601075
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenyl-thiourea
CID 56601076
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(p-tolyl)thiourea
CID 56601266
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)thiourea
CID 56601267
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-fluorophenyl)thiourea
CID 56601268
(NZ)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexylthiazolidin-2-ylidene)benzenesulfonamide
CID 71594726

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-methylthiourea?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-methylthiourea (CID 56601074) is 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-methylthiourea.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-methylthiourea?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-methylthiourea is CNC(=S)NS(=O)(=O)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-methylthiourea?
The InChIKey is KSNRFVJDIKAHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N5O2S2/c1-19-10(26)22-27(24,25)7-4-2-6(3-5-7)23-8(11(13,14)15)20-21-9(23)12(16,17)18/h2-5H,1H3,(H2,19,22,26).
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-methylthiourea?
1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-methylthiourea has a molecular weight of 433.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-methylthiourea is sourced from PubChem (CID 56601074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).