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

C19H19ClFN3S — CID 70975068

IUPACN-[2-(4-chlorophenyl)-2-methylpropyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(CNc1nc(Cc2ccc(F)cc2)ns1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClFN3S/c1-19(2,14-5-7-15(20)8-6-14)12-22-18-23-17(24-25-18)11-13-3-9-16(21)10-4-13/h3-10H,11-12H2,1-2H3,(H,22,23,24)
InChIKeyDRXRQYWSIDKKKU-UHFFFAOYSA-N
MW375.90 g/mol
LogP5.31
Rot. Bonds6

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

N-[2-(4-chlorophenyl)-2-methylpropyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 70975068) has the molecular formula C19H19ClFN3S and a molecular weight of 375.90 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-2-methylpropyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-2-methylpropyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID70975068
Molecular FormulaC19H19ClFN3S
Molecular Weight375.90 g/mol
Exact Mass375.10
IUPAC NameN-[2-(4-chlorophenyl)-2-methylpropyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(CNc1nc(Cc2ccc(F)cc2)ns1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClFN3S/c1-19(2,14-5-7-15(20)8-6-14)12-22-18-23-17(24-25-18)11-13-3-9-16(21)10-4-13/h3-10H,11-12H2,1-2H3,(H,22,23,24)
InChIKeyDRXRQYWSIDKKKU-UHFFFAOYSA-N
XLogP5.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.90
LogP ≤ 55.31
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)-2-methylpropyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[2-(4-chlorophenyl)-2-methylpropyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine (CID 70975068) is N-[2-(4-chlorophenyl)-2-methylpropyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)-2-methylpropyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)-2-methylpropyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine is CC(C)(CNc1nc(Cc2ccc(F)cc2)ns1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)-2-methylpropyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is DRXRQYWSIDKKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3S/c1-19(2,14-5-7-15(20)8-6-14)12-22-18-23-17(24-25-18)11-13-3-9-16(21)10-4-13/h3-10H,11-12H2,1-2H3,(H,22,23,24).
What are the key properties of N-[2-(4-chlorophenyl)-2-methylpropyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
N-[2-(4-chlorophenyl)-2-methylpropyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 375.90 g/mol, XLogP of 5.31, 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)-2-methylpropyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 70975068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).