N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine

C13H17FN4S — CID 66878768

IUPACN'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
SMILESCc1cc(Cc2nsc(NCCCN)n2)ccc1F
InChIInChI=1S/C13H17FN4S/c1-9-7-10(3-4-11(9)14)8-12-17-13(19-18-12)16-6-2-5-15/h3-4,7H,2,5-6,8,15H2,1H3,(H,16,17,18)
InChIKeyXMVKLVIKKSNSNC-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.34
Rot. Bonds6

About N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine

N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine (PubChem CID 66878768) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
PubChem CID66878768
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC NameN'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
SMILESCc1cc(Cc2nsc(NCCCN)n2)ccc1F
InChIInChI=1S/C13H17FN4S/c1-9-7-10(3-4-11(9)14)8-12-17-13(19-18-12)16-6-2-5-15/h3-4,7H,2,5-6,8,15H2,1H3,(H,16,17,18)
InChIKeyXMVKLVIKKSNSNC-UHFFFAOYSA-N
XLogP2.34
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide
CID 66878841
N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
CID 66879392
N'-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
CID 66878976
N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
CID 66879142
N-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide
CID 66878799
N'-(3-ethyl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine
CID 65272512
N-propyl-3-(pyridin-4-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 65268531
N'-[4-[[4-(3-aminopropylamino)-3-methylphenyl]methyl]-2-methylphenyl]propane-1,3-diamine
CID 124926554
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 3946128
N-[2-(4-chlorophenyl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 65277041
N'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine
CID 115201373
3-[(3-methoxyphenyl)methyl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-thiadiazol-5-amine
CID 70975219

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The IUPAC name of N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine (CID 66878768) is N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The canonical SMILES for N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine is Cc1cc(Cc2nsc(NCCCN)n2)ccc1F.
What is the InChIKey of N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The InChIKey is XMVKLVIKKSNSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-9-7-10(3-4-11(9)14)8-12-17-13(19-18-12)16-6-2-5-15/h3-4,7H,2,5-6,8,15H2,1H3,(H,16,17,18).
What are the key properties of N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine has a molecular weight of 280.37 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine is sourced from PubChem (CID 66878768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).