1-(3,4,5-trichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C10H4Cl3F3N4OS — CID 21498377

IUPAC1-(3,4,5-trichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1cc(Cl)c(Cl)c(Cl)c1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H4Cl3F3N4OS/c11-4-1-3(2-5(12)6(4)13)17-8(21)18-9-20-19-7(22-9)10(14,15)16/h1-2H,(H2,17,18,20,21)
InChIKeyRQEILMBBYAQKDH-UHFFFAOYSA-N
MW391.59 g/mol
LogP5.16
Rot. Bonds2

About 1-(3,4,5-trichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-(3,4,5-trichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 21498377) has the molecular formula C10H4Cl3F3N4OS and a molecular weight of 391.59 g/mol. Its IUPAC name is 1-(3,4,5-trichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3,4,5-trichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID21498377
Molecular FormulaC10H4Cl3F3N4OS
Molecular Weight391.59 g/mol
Exact Mass389.91
IUPAC Name1-(3,4,5-trichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1cc(Cl)c(Cl)c(Cl)c1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H4Cl3F3N4OS/c11-4-1-3(2-5(12)6(4)13)17-8(21)18-9-20-19-7(22-9)10(14,15)16/h1-2H,(H2,17,18,20,21)
InChIKeyRQEILMBBYAQKDH-UHFFFAOYSA-N
XLogP5.16
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.59
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3,4,5-trichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 21498377) is 1-(3,4,5-trichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(3,4,5-trichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3,4,5-trichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1cc(Cl)c(Cl)c(Cl)c1)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-(3,4,5-trichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is RQEILMBBYAQKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl3F3N4OS/c11-4-1-3(2-5(12)6(4)13)17-8(21)18-9-20-19-7(22-9)10(14,15)16/h1-2H,(H2,17,18,20,21).
What are the key properties of 1-(3,4,5-trichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(3,4,5-trichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 391.59 g/mol, XLogP of 5.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trichlorophenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 21498377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).