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

C17H17F6N5O2S2 — CID 56601075

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

1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylthiourea (PubChem CID 56601075) has the molecular formula C17H17F6N5O2S2 and a molecular weight of 501.48 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylthiourea.

Molecular Properties

• Compound Name: 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylthiourea
• PubChem CID: 56601075
• Molecular Formula: C17H17F6N5O2S2
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.07
• IUPAC Name: 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylthiourea
• SMILES: O=S(=O)(NC(=S)NC1CCCCC1)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
• InChI: InChI=1S/C17H17F6N5O2S2/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/h6-10H,1-5H2,(H2,24,27,31)
• InChIKey: MPDMZETYDFUITM-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylthiourea?

The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylthiourea (CID 56601075) is 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylthiourea.

What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylthiourea?

The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylthiourea 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-cyclohexylthiourea?

The InChIKey is MPDMZETYDFUITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6N5O2S2/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/h6-10H,1-5H2,(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-cyclohexylthiourea?

1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylthiourea has a molecular weight of 501.48 g/mol, XLogP of 3.79, 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-cyclohexylthiourea is sourced from PubChem (CID 56601075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).