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

C18H17ClFN3S — CID 70974964

IUPACN-[2-(4-chlorophenyl)propyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(CNc1nc(Cc2ccc(F)cc2)ns1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClFN3S/c1-12(14-4-6-15(19)7-5-14)11-21-18-22-17(23-24-18)10-13-2-8-16(20)9-3-13/h2-9,12H,10-11H2,1H3,(H,21,22,23)
InChIKeyIJPDTQDVWYCMMQ-UHFFFAOYSA-N
MW361.87 g/mol
LogP5.14
Rot. Bonds6

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

N-[2-(4-chlorophenyl)propyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 70974964) has the molecular formula C18H17ClFN3S and a molecular weight of 361.87 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)propyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)propyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID70974964
Molecular FormulaC18H17ClFN3S
Molecular Weight361.87 g/mol
Exact Mass361.08
IUPAC NameN-[2-(4-chlorophenyl)propyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(CNc1nc(Cc2ccc(F)cc2)ns1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClFN3S/c1-12(14-4-6-15(19)7-5-14)11-21-18-22-17(23-24-18)10-13-2-8-16(20)9-3-13/h2-9,12H,10-11H2,1H3,(H,21,22,23)
InChIKeyIJPDTQDVWYCMMQ-UHFFFAOYSA-N
XLogP5.14
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.87
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)propyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[2-(4-chlorophenyl)propyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine (CID 70974964) is N-[2-(4-chlorophenyl)propyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)propyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)propyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine is CC(CNc1nc(Cc2ccc(F)cc2)ns1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)propyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is IJPDTQDVWYCMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3S/c1-12(14-4-6-15(19)7-5-14)11-21-18-22-17(23-24-18)10-13-2-8-16(20)9-3-13/h2-9,12H,10-11H2,1H3,(H,21,22,23).
What are the key properties of N-[2-(4-chlorophenyl)propyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
N-[2-(4-chlorophenyl)propyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 361.87 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)propyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 70974964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).