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

C18H13F6N5O2S2 — CID 56601266

IUPAC1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NS(=O)(=O)c2ccc(-n3c(C(F)(F)F)nnc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F6N5O2S2/c1-10-2-4-11(5-3-10)25-16(32)28-33(30,31)13-8-6-12(7-9-13)29-14(17(19,20)21)26-27-15(29)18(22,23)24/h2-9H,1H3,(H2,25,28,32)
InChIKeyPSSGXZHDIMHJAZ-UHFFFAOYSA-N
MW509.46 g/mol
LogP4.29
Rot. Bonds4

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

1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-methylphenyl)thiourea (PubChem CID 56601266) has the molecular formula C18H13F6N5O2S2 and a molecular weight of 509.46 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-methylphenyl)thiourea
PubChem CID56601266
Molecular FormulaC18H13F6N5O2S2
Molecular Weight509.46 g/mol
Exact Mass509.04
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NS(=O)(=O)c2ccc(-n3c(C(F)(F)F)nnc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F6N5O2S2/c1-10-2-4-11(5-3-10)25-16(32)28-33(30,31)13-8-6-12(7-9-13)29-14(17(19,20)21)26-27-15(29)18(22,23)24/h2-9H,1H3,(H2,25,28,32)
InChIKeyPSSGXZHDIMHJAZ-UHFFFAOYSA-N
XLogP4.29
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-methylphenyl)thiourea (CID 56601266) is 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NS(=O)(=O)c2ccc(-n3c(C(F)(F)F)nnc3C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-methylphenyl)thiourea?
The InChIKey is PSSGXZHDIMHJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N5O2S2/c1-10-2-4-11(5-3-10)25-16(32)28-33(30,31)13-8-6-12(7-9-13)29-14(17(19,20)21)26-27-15(29)18(22,23)24/h2-9H,1H3,(H2,25,28,32).
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-methylphenyl)thiourea?
1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-methylphenyl)thiourea has a molecular weight of 509.46 g/mol, XLogP of 4.29, 4 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-(4-methylphenyl)thiourea is sourced from PubChem (CID 56601266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).