5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propan-2-yl-1,2,4-thiadiazole-3,5-diamine

C15H21FN4S — CID 70977343

IUPAC5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propan-2-yl-1,2,4-thiadiazole-3,5-diamine
SMILESCC(C)Nc1nsc(NCC(C)(C)c2ccc(F)cc2)n1
InChIInChI=1S/C15H21FN4S/c1-10(2)18-13-19-14(21-20-13)17-9-15(3,4)11-5-7-12(16)8-6-11/h5-8,10H,9H2,1-4H3,(H2,17,18,19,20)
InChIKeyNDXHSRRZBZFXDG-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.89
Rot. Bonds6

About 5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propan-2-yl-1,2,4-thiadiazole-3,5-diamine

5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propan-2-yl-1,2,4-thiadiazole-3,5-diamine (PubChem CID 70977343) has the molecular formula C15H21FN4S and a molecular weight of 308.43 g/mol. Its IUPAC name is 5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propan-2-yl-1,2,4-thiadiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propan-2-yl-1,2,4-thiadiazole-3,5-diamine
PubChem CID70977343
Molecular FormulaC15H21FN4S
Molecular Weight308.43 g/mol
Exact Mass308.15
IUPAC Name5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propan-2-yl-1,2,4-thiadiazole-3,5-diamine
SMILESCC(C)Nc1nsc(NCC(C)(C)c2ccc(F)cc2)n1
InChIInChI=1S/C15H21FN4S/c1-10(2)18-13-19-14(21-20-13)17-9-15(3,4)11-5-7-12(16)8-6-11/h5-8,10H,9H2,1-4H3,(H2,17,18,19,20)
InChIKeyNDXHSRRZBZFXDG-UHFFFAOYSA-N
XLogP3.89
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propan-2-yl-1,2,4-thiadiazole-3,5-diamine?
The IUPAC name of 5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propan-2-yl-1,2,4-thiadiazole-3,5-diamine (CID 70977343) is 5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propan-2-yl-1,2,4-thiadiazole-3,5-diamine.
What is the SMILES notation for 5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propan-2-yl-1,2,4-thiadiazole-3,5-diamine?
The canonical SMILES for 5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propan-2-yl-1,2,4-thiadiazole-3,5-diamine is CC(C)Nc1nsc(NCC(C)(C)c2ccc(F)cc2)n1.
What is the InChIKey of 5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propan-2-yl-1,2,4-thiadiazole-3,5-diamine?
The InChIKey is NDXHSRRZBZFXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4S/c1-10(2)18-13-19-14(21-20-13)17-9-15(3,4)11-5-7-12(16)8-6-11/h5-8,10H,9H2,1-4H3,(H2,17,18,19,20).
What are the key properties of 5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propan-2-yl-1,2,4-thiadiazole-3,5-diamine?
5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propan-2-yl-1,2,4-thiadiazole-3,5-diamine has a molecular weight of 308.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-N-propan-2-yl-1,2,4-thiadiazole-3,5-diamine is sourced from PubChem (CID 70977343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).