[4-(3-amino-2-chloro-6-fluorophenyl)-1,2,5-thiadiazol-3-yl] N-butan-2-ylcarbamate

C13H14ClFN4O2S — CID 67574297

IUPAC[4-(3-amino-2-chloro-6-fluorophenyl)-1,2,5-thiadiazol-3-yl] N-butan-2-ylcarbamate
SMILESCCC(C)NC(=O)Oc1nsnc1-c1c(F)ccc(N)c1Cl
InChIInChI=1S/C13H14ClFN4O2S/c1-3-6(2)17-13(20)21-12-11(18-22-19-12)9-7(15)4-5-8(16)10(9)14/h4-6H,3,16H2,1-2H3,(H,17,20)
InChIKeyXDFHWKMVNGDKBY-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.47
Rot. Bonds4

About [4-(3-amino-2-chloro-6-fluorophenyl)-1,2,5-thiadiazol-3-yl] N-butan-2-ylcarbamate

[4-(3-amino-2-chloro-6-fluorophenyl)-1,2,5-thiadiazol-3-yl] N-butan-2-ylcarbamate (PubChem CID 67574297) has the molecular formula C13H14ClFN4O2S and a molecular weight of 344.80 g/mol. Its IUPAC name is [4-(3-amino-2-chloro-6-fluorophenyl)-1,2,5-thiadiazol-3-yl] N-butan-2-ylcarbamate.

Molecular Properties

Compound Name[4-(3-amino-2-chloro-6-fluorophenyl)-1,2,5-thiadiazol-3-yl] N-butan-2-ylcarbamate
PubChem CID67574297
Molecular FormulaC13H14ClFN4O2S
Molecular Weight344.80 g/mol
Exact Mass344.05
IUPAC Name[4-(3-amino-2-chloro-6-fluorophenyl)-1,2,5-thiadiazol-3-yl] N-butan-2-ylcarbamate
SMILESCCC(C)NC(=O)Oc1nsnc1-c1c(F)ccc(N)c1Cl
InChIInChI=1S/C13H14ClFN4O2S/c1-3-6(2)17-13(20)21-12-11(18-22-19-12)9-7(15)4-5-8(16)10(9)14/h4-6H,3,16H2,1-2H3,(H,17,20)
InChIKeyXDFHWKMVNGDKBY-UHFFFAOYSA-N
XLogP3.47
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-2-chloro-6-fluorophenyl)-1,2,5-thiadiazol-3-yl] N-butan-2-ylcarbamate?
The IUPAC name of [4-(3-amino-2-chloro-6-fluorophenyl)-1,2,5-thiadiazol-3-yl] N-butan-2-ylcarbamate (CID 67574297) is [4-(3-amino-2-chloro-6-fluorophenyl)-1,2,5-thiadiazol-3-yl] N-butan-2-ylcarbamate.
What is the SMILES notation for [4-(3-amino-2-chloro-6-fluorophenyl)-1,2,5-thiadiazol-3-yl] N-butan-2-ylcarbamate?
The canonical SMILES for [4-(3-amino-2-chloro-6-fluorophenyl)-1,2,5-thiadiazol-3-yl] N-butan-2-ylcarbamate is CCC(C)NC(=O)Oc1nsnc1-c1c(F)ccc(N)c1Cl.
What is the InChIKey of [4-(3-amino-2-chloro-6-fluorophenyl)-1,2,5-thiadiazol-3-yl] N-butan-2-ylcarbamate?
The InChIKey is XDFHWKMVNGDKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O2S/c1-3-6(2)17-13(20)21-12-11(18-22-19-12)9-7(15)4-5-8(16)10(9)14/h4-6H,3,16H2,1-2H3,(H,17,20).
What are the key properties of [4-(3-amino-2-chloro-6-fluorophenyl)-1,2,5-thiadiazol-3-yl] N-butan-2-ylcarbamate?
[4-(3-amino-2-chloro-6-fluorophenyl)-1,2,5-thiadiazol-3-yl] N-butan-2-ylcarbamate has a molecular weight of 344.80 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-2-chloro-6-fluorophenyl)-1,2,5-thiadiazol-3-yl] N-butan-2-ylcarbamate is sourced from PubChem (CID 67574297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).