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

C18H17ClFN3S — CID 70975023

IUPACN-[1-(4-chlorophenyl)propan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(Cc1ccc(Cl)cc1)Nc1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C18H17ClFN3S/c1-12(10-13-2-6-15(19)7-3-13)21-18-22-17(23-24-18)11-14-4-8-16(20)9-5-14/h2-9,12H,10-11H2,1H3,(H,21,22,23)
InChIKeyNIAFESDWCRIEMM-UHFFFAOYSA-N
MW361.87 g/mol
LogP4.96
Rot. Bonds6

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

N-[1-(4-chlorophenyl)propan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 70975023) has the molecular formula C18H17ClFN3S and a molecular weight of 361.87 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)propan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID70975023
Molecular FormulaC18H17ClFN3S
Molecular Weight361.87 g/mol
Exact Mass361.08
IUPAC NameN-[1-(4-chlorophenyl)propan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(Cc1ccc(Cl)cc1)Nc1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C18H17ClFN3S/c1-12(10-13-2-6-15(19)7-3-13)21-18-22-17(23-24-18)11-14-4-8-16(20)9-5-14/h2-9,12H,10-11H2,1H3,(H,21,22,23)
InChIKeyNIAFESDWCRIEMM-UHFFFAOYSA-N
XLogP4.96
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[1-(4-chlorophenyl)propan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine (CID 70975023) is N-[1-(4-chlorophenyl)propan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[1-(4-chlorophenyl)propan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[1-(4-chlorophenyl)propan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine is CC(Cc1ccc(Cl)cc1)Nc1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of N-[1-(4-chlorophenyl)propan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is NIAFESDWCRIEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3S/c1-12(10-13-2-6-15(19)7-3-13)21-18-22-17(23-24-18)11-14-4-8-16(20)9-5-14/h2-9,12H,10-11H2,1H3,(H,21,22,23).
What are the key properties of N-[1-(4-chlorophenyl)propan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
N-[1-(4-chlorophenyl)propan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 361.87 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)propan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 70975023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).