1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea

C18H14ClF3N4OS2 — CID 154574317

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1cccc(CSc2nnc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)s2)c1
InChIInChI=1S/C18H14ClF3N4OS2/c1-10-3-2-4-11(7-10)9-28-17-26-25-16(29-17)24-15(27)23-12-5-6-14(19)13(8-12)18(20,21)22/h2-8H,9H2,1H3,(H2,23,24,25,27)
InChIKeyWRIYMDUTCBHXMO-UHFFFAOYSA-N
MW458.92 g/mol
LogP6.46
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 154574317) has the molecular formula C18H14ClF3N4OS2 and a molecular weight of 458.92 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID154574317
Molecular FormulaC18H14ClF3N4OS2
Molecular Weight458.92 g/mol
Exact Mass458.02
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1cccc(CSc2nnc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)s2)c1
InChIInChI=1S/C18H14ClF3N4OS2/c1-10-3-2-4-11(7-10)9-28-17-26-25-16(29-17)24-15(27)23-12-5-6-14(19)13(8-12)18(20,21)22/h2-8H,9H2,1H3,(H2,23,24,25,27)
InChIKeyWRIYMDUTCBHXMO-UHFFFAOYSA-N
XLogP6.46
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.92
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (CID 154574317) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is Cc1cccc(CSc2nnc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)s2)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is WRIYMDUTCBHXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4OS2/c1-10-3-2-4-11(7-10)9-28-17-26-25-16(29-17)24-15(27)23-12-5-6-14(19)13(8-12)18(20,21)22/h2-8H,9H2,1H3,(H2,23,24,25,27).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 458.92 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 154574317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).