4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobenzaldehyde;N,N-dimethylmethanamine;ethane

C14H21FN4OS — CID 166085091

IUPAC4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobenzaldehyde;N,N-dimethylmethanamine;ethane
SMILESCC.CN(C)C.Nc1nnc(-c2ccc(C=O)c(F)c2)s1
InChIInChI=1S/C9H6FN3OS.C3H9N.C2H6/c10-7-3-5(1-2-6(7)4-14)8-12-13-9(11)15-8;1-4(2)3;1-2/h1-4H,(H2,11,13);1-3H3;1-2H3
InChIKeyUIZSOHBMVSDTAP-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.94
Rot. Bonds2

About 4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobenzaldehyde;N,N-dimethylmethanamine;ethane

4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobenzaldehyde;N,N-dimethylmethanamine;ethane (PubChem CID 166085091) has the molecular formula C14H21FN4OS and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobenzaldehyde;N,N-dimethylmethanamine;ethane.

Molecular Properties

Compound Name4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobenzaldehyde;N,N-dimethylmethanamine;ethane
PubChem CID166085091
Molecular FormulaC14H21FN4OS
Molecular Weight312.41 g/mol
Exact Mass312.14
IUPAC Name4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobenzaldehyde;N,N-dimethylmethanamine;ethane
SMILESCC.CN(C)C.Nc1nnc(-c2ccc(C=O)c(F)c2)s1
InChIInChI=1S/C9H6FN3OS.C3H9N.C2H6/c10-7-3-5(1-2-6(7)4-14)8-12-13-9(11)15-8;1-4(2)3;1-2/h1-4H,(H2,11,13);1-3H3;1-2H3
InChIKeyUIZSOHBMVSDTAP-UHFFFAOYSA-N
XLogP2.94
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobenzaldehyde
CID 166085092
5-(3-fluoro-5-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 79691075
2-fluoro-4-(2,3,4,5,6-pentamethylphenyl)benzaldehyde
CID 63424637
N,N-dimethylmethanamine;2,4,5-trifluorobenzaldehyde
CID 143152028
5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine
CID 3832219
5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine
CID 67236110
2-fluoro-4-(2-methylthiophen-3-yl)benzaldehyde
CID 102834299
5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 692882
5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 130052804
2-fluoro-4-(2-fluoro-5-methylphenyl)benzaldehyde
CID 54912741
2-fluoro-4-(3-methoxy-1,2-thiazol-4-yl)benzaldehyde
CID 165455699
4-(2,5-dimethylphenyl)-2-fluorobenzaldehyde
CID 61032850

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobenzaldehyde;N,N-dimethylmethanamine;ethane?
The IUPAC name of 4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobenzaldehyde;N,N-dimethylmethanamine;ethane (CID 166085091) is 4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobenzaldehyde;N,N-dimethylmethanamine;ethane.
What is the SMILES notation for 4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobenzaldehyde;N,N-dimethylmethanamine;ethane?
The canonical SMILES for 4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobenzaldehyde;N,N-dimethylmethanamine;ethane is CC.CN(C)C.Nc1nnc(-c2ccc(C=O)c(F)c2)s1.
What is the InChIKey of 4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobenzaldehyde;N,N-dimethylmethanamine;ethane?
The InChIKey is UIZSOHBMVSDTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3OS.C3H9N.C2H6/c10-7-3-5(1-2-6(7)4-14)8-12-13-9(11)15-8;1-4(2)3;1-2/h1-4H,(H2,11,13);1-3H3;1-2H3.
What are the key properties of 4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobenzaldehyde;N,N-dimethylmethanamine;ethane?
4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobenzaldehyde;N,N-dimethylmethanamine;ethane has a molecular weight of 312.41 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobenzaldehyde;N,N-dimethylmethanamine;ethane is sourced from PubChem (CID 166085091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).