4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine

C12H18N6OS2 — CID 80873505

IUPAC4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine
SMILESCCCNc1nc(OC(C)C)nc(Sc2nnc(C)s2)n1
InChIInChI=1S/C12H18N6OS2/c1-5-6-13-9-14-10(19-7(2)3)16-11(15-9)21-12-18-17-8(4)20-12/h7H,5-6H2,1-4H3,(H,13,14,15,16)
InChIKeyNLUJFCRZNYFGMH-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.79
Rot. Bonds7

About 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine

4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine (PubChem CID 80873505) has the molecular formula C12H18N6OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine
PubChem CID80873505
Molecular FormulaC12H18N6OS2
Molecular Weight326.45 g/mol
Exact Mass326.10
IUPAC Name4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine
SMILESCCCNc1nc(OC(C)C)nc(Sc2nnc(C)s2)n1
InChIInChI=1S/C12H18N6OS2/c1-5-6-13-9-14-10(19-7(2)3)16-11(15-9)21-12-18-17-8(4)20-12/h7H,5-6H2,1-4H3,(H,13,14,15,16)
InChIKeyNLUJFCRZNYFGMH-UHFFFAOYSA-N
XLogP2.79
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine (CID 80873505) is 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine is CCCNc1nc(OC(C)C)nc(Sc2nnc(C)s2)n1.
What is the InChIKey of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine?
The InChIKey is NLUJFCRZNYFGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS2/c1-5-6-13-9-14-10(19-7(2)3)16-11(15-9)21-12-18-17-8(4)20-12/h7H,5-6H2,1-4H3,(H,13,14,15,16).
What are the key properties of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine?
4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine has a molecular weight of 326.45 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-N-propyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 80873505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).