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

C17H11F6N5O2S2 — CID 56601076

IUPAC1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylthiourea
SMILESO=S(=O)(NC(=S)Nc1ccccc1)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
InChIInChI=1S/C17H11F6N5O2S2/c18-16(19,20)13-25-26-14(17(21,22)23)28(13)11-6-8-12(9-7-11)32(29,30)27-15(31)24-10-4-2-1-3-5-10/h1-9H,(H2,24,27,31)
InChIKeyPXZBEKWUOUPSHM-UHFFFAOYSA-N
MW495.43 g/mol
LogP3.98
Rot. Bonds4

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

1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylthiourea (PubChem CID 56601076) has the molecular formula C17H11F6N5O2S2 and a molecular weight of 495.43 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylthiourea
PubChem CID56601076
Molecular FormulaC17H11F6N5O2S2
Molecular Weight495.43 g/mol
Exact Mass495.03
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylthiourea
SMILESO=S(=O)(NC(=S)Nc1ccccc1)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
InChIInChI=1S/C17H11F6N5O2S2/c18-16(19,20)13-25-26-14(17(21,22)23)28(13)11-6-8-12(9-7-11)32(29,30)27-15(31)24-10-4-2-1-3-5-10/h1-9H,(H2,24,27,31)
InChIKeyPXZBEKWUOUPSHM-UHFFFAOYSA-N
XLogP3.98
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.43
LogP ≤ 53.98
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

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CID 955775
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1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea
CID 118713281
sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride
CID 173361364
1-[4-(ethylsulfamoyl)phenyl]-3-phenylthiourea
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1-ethylsulfonyl-3-phenylthiourea
CID 138725873
1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
CID 4928890
1-(5-methylthiophen-2-yl)sulfonyl-3-phenylthiourea
CID 2306848
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CID 22921499
1-[4-[(5-oxo-1,4-dihydroimidazol-2-yl)sulfamoyl]phenyl]-3-phenylthiourea
CID 71466748
N-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylacetamide
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1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17299540

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylthiourea?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylthiourea (CID 56601076) is 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylthiourea.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylthiourea?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylthiourea is O=S(=O)(NC(=S)Nc1ccccc1)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-phenylthiourea?
The InChIKey is PXZBEKWUOUPSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N5O2S2/c18-16(19,20)13-25-26-14(17(21,22)23)28(13)11-6-8-12(9-7-11)32(29,30)27-15(31)24-10-4-2-1-3-5-10/h1-9H,(H2,24,27,31).
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylthiourea?
1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylthiourea has a molecular weight of 495.43 g/mol, XLogP of 3.98, 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-phenylthiourea is sourced from PubChem (CID 56601076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).