1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine

C15H30N6S — CID 111069882

IUPAC1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
SMILESCSc1nnc(CCCN=C(N(C)C)N(C)C)n1CC(C)C
InChIInChI=1S/C15H30N6S/c1-12(2)11-21-13(17-18-15(21)22-7)9-8-10-16-14(19(3)4)20(5)6/h12H,8-11H2,1-7H3
InChIKeyLPMLXXXMXQQBKI-UHFFFAOYSA-N
MW326.51 g/mol
LogP2.07
Rot. Bonds7

About 1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine

1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine (PubChem CID 111069882) has the molecular formula C15H30N6S and a molecular weight of 326.51 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
PubChem CID111069882
Molecular FormulaC15H30N6S
Molecular Weight326.51 g/mol
Exact Mass326.23
IUPAC Name1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
SMILESCSc1nnc(CCCN=C(N(C)C)N(C)C)n1CC(C)C
InChIInChI=1S/C15H30N6S/c1-12(2)11-21-13(17-18-15(21)22-7)9-8-10-16-14(19(3)4)20(5)6/h12H,8-11H2,1-7H3
InChIKeyLPMLXXXMXQQBKI-UHFFFAOYSA-N
XLogP2.07
TPSA49.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
The IUPAC name of 1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine (CID 111069882) is 1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine is CSc1nnc(CCCN=C(N(C)C)N(C)C)n1CC(C)C.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
The InChIKey is LPMLXXXMXQQBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N6S/c1-12(2)11-21-13(17-18-15(21)22-7)9-8-10-16-14(19(3)4)20(5)6/h12H,8-11H2,1-7H3.
What are the key properties of 1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine has a molecular weight of 326.51 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine is sourced from PubChem (CID 111069882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).