1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea

C16H11Cl2FN4OS2 — CID 1388441

IUPAC1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
SMILESO=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)Nc1ccccc1F
InChIInChI=1S/C16H11Cl2FN4OS2/c17-10-6-5-9(11(18)7-10)8-25-16-23-22-15(26-16)21-14(24)20-13-4-2-1-3-12(13)19/h1-7H,8H2,(H2,20,21,22,24)
InChIKeySXFQEGYJZWJRSX-UHFFFAOYSA-N
MW429.33 g/mol
LogP5.92
Rot. Bonds5

About 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea

1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea (PubChem CID 1388441) has the molecular formula C16H11Cl2FN4OS2 and a molecular weight of 429.33 g/mol. Its IUPAC name is 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
PubChem CID1388441
Molecular FormulaC16H11Cl2FN4OS2
Molecular Weight429.33 g/mol
Exact Mass427.97
IUPAC Name1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
SMILESO=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)Nc1ccccc1F
InChIInChI=1S/C16H11Cl2FN4OS2/c17-10-6-5-9(11(18)7-10)8-25-16-23-22-15(26-16)21-14(24)20-13-4-2-1-3-12(13)19/h1-7H,8H2,(H2,20,21,22,24)
InChIKeySXFQEGYJZWJRSX-UHFFFAOYSA-N
XLogP5.92
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.33
LogP ≤ 55.92
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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Related Compounds

N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4710883
4-chloro-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3324338
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 154574349
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)propanamide
CID 3327645
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
CID 100514658
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 44957660
3-(2,4-dichlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 3325273
3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 3325271
2-(4-chlorophenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3324341
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 3325383
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide
CID 3327773
3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 3305835

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea (CID 1388441) is 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea is O=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)Nc1ccccc1F.
What is the InChIKey of 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea?
The InChIKey is SXFQEGYJZWJRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FN4OS2/c17-10-6-5-9(11(18)7-10)8-25-16-23-22-15(26-16)21-14(24)20-13-4-2-1-3-12(13)19/h1-7H,8H2,(H2,20,21,22,24).
What are the key properties of 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea?
1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea has a molecular weight of 429.33 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 1388441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).