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

C12H13FN4OS2 — CID 1481786

IUPAC1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCCNC(=O)Nc1nnc(SCc2cccc(F)c2)s1
InChIInChI=1S/C12H13FN4OS2/c1-2-14-10(18)15-11-16-17-12(20-11)19-7-8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3,(H2,14,15,16,18)
InChIKeyDDBKOHSTNNRNHE-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.11
Rot. Bonds5

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

1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 1481786) has the molecular formula C12H13FN4OS2 and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID1481786
Molecular FormulaC12H13FN4OS2
Molecular Weight312.40 g/mol
Exact Mass312.05
IUPAC Name1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCCNC(=O)Nc1nnc(SCc2cccc(F)c2)s1
InChIInChI=1S/C12H13FN4OS2/c1-2-14-10(18)15-11-16-17-12(20-11)19-7-8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3,(H2,14,15,16,18)
InChIKeyDDBKOHSTNNRNHE-UHFFFAOYSA-N
XLogP3.11
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.11
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-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 3409073
2-(4-fluorophenyl)-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23931767
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 4108112
4-bromo-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23876419
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 4163720
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 4081988
4-butoxy-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4602505
N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
CID 72735470
ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 36582208
2-fluoro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864454
ethyl 2-[[5-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55827803
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 3319397

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (CID 1481786) is 1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is CCNC(=O)Nc1nnc(SCc2cccc(F)c2)s1.
What is the InChIKey of 1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is DDBKOHSTNNRNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS2/c1-2-14-10(18)15-11-16-17-12(20-11)19-7-8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3,(H2,14,15,16,18).
What are the key properties of 1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 312.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 1481786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).