N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-(trifluoromethyl)pyrimidin-4-amine

C11H12F3N5S2 — CID 72892782

IUPACN-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1nnc(SCCCNc2ccnc(C(F)(F)F)n2)s1
InChIInChI=1S/C11H12F3N5S2/c1-7-18-19-10(21-7)20-6-2-4-15-8-3-5-16-9(17-8)11(12,13)14/h3,5H,2,4,6H2,1H3,(H,15,16,17)
InChIKeyBKOTUFQXGCYLAB-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.25
Rot. Bonds6

About N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-(trifluoromethyl)pyrimidin-4-amine

N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 72892782) has the molecular formula C11H12F3N5S2 and a molecular weight of 335.38 g/mol. Its IUPAC name is N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID72892782
Molecular FormulaC11H12F3N5S2
Molecular Weight335.38 g/mol
Exact Mass335.05
IUPAC NameN-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1nnc(SCCCNc2ccnc(C(F)(F)F)n2)s1
InChIInChI=1S/C11H12F3N5S2/c1-7-18-19-10(21-7)20-6-2-4-15-8-3-5-16-9(17-8)11(12,13)14/h3,5H,2,4,6H2,1H3,(H,15,16,17)
InChIKeyBKOTUFQXGCYLAB-UHFFFAOYSA-N
XLogP3.25
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 72892782) is N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-(trifluoromethyl)pyrimidin-4-amine is Cc1nnc(SCCCNc2ccnc(C(F)(F)F)n2)s1.
What is the InChIKey of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is BKOTUFQXGCYLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5S2/c1-7-18-19-10(21-7)20-6-2-4-15-8-3-5-16-9(17-8)11(12,13)14/h3,5H,2,4,6H2,1H3,(H,15,16,17).
What are the key properties of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-(trifluoromethyl)pyrimidin-4-amine?
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 335.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 72892782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).