N-[(4-fluorophenyl)methyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine

C13H14FN3S2 — CID 9478799

IUPACN-[(4-fluorophenyl)methyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESC=C(C)CSc1nnc(NCc2ccc(F)cc2)s1
InChIInChI=1S/C13H14FN3S2/c1-9(2)8-18-13-17-16-12(19-13)15-7-10-3-5-11(14)6-4-10/h3-6H,1,7-8H2,2H3,(H,15,16)
InChIKeyPYVDINVWVZKWBY-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.96
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine

N-[(4-fluorophenyl)methyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 9478799) has the molecular formula C13H14FN3S2 and a molecular weight of 295.41 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID9478799
Molecular FormulaC13H14FN3S2
Molecular Weight295.41 g/mol
Exact Mass295.06
IUPAC NameN-[(4-fluorophenyl)methyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESC=C(C)CSc1nnc(NCc2ccc(F)cc2)s1
InChIInChI=1S/C13H14FN3S2/c1-9(2)8-18-13-17-16-12(19-13)15-7-10-3-5-11(14)6-4-10/h3-6H,1,7-8H2,2H3,(H,15,16)
InChIKeyPYVDINVWVZKWBY-UHFFFAOYSA-N
XLogP3.96
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 9478799) is N-[(4-fluorophenyl)methyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine is C=C(C)CSc1nnc(NCc2ccc(F)cc2)s1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is PYVDINVWVZKWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3S2/c1-9(2)8-18-13-17-16-12(19-13)15-7-10-3-5-11(14)6-4-10/h3-6H,1,7-8H2,2H3,(H,15,16).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine?
N-[(4-fluorophenyl)methyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 295.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 9478799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).