1-butyl-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine

C14H24N4OS — CID 23345077

IUPAC1-butyl-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine
SMILES[H]/N=C(\N)N(CCCC)CCSCc1ncccc1OC
InChIInChI=1S/C14H24N4OS/c1-3-4-8-18(14(15)16)9-10-20-11-12-13(19-2)6-5-7-17-12/h5-7H,3-4,8-11H2,1-2H3,(H3,15,16)
InChIKeyNIEOAZPDMKJUAK-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.32
Rot. Bonds9

About 1-butyl-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine

1-butyl-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine (PubChem CID 23345077) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-butyl-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-butyl-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine
PubChem CID23345077
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name1-butyl-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine
SMILES[H]/N=C(\N)N(CCCC)CCSCc1ncccc1OC
InChIInChI=1S/C14H24N4OS/c1-3-4-8-18(14(15)16)9-10-20-11-12-13(19-2)6-5-7-17-12/h5-7H,3-4,8-11H2,1-2H3,(H3,15,16)
InChIKeyNIEOAZPDMKJUAK-UHFFFAOYSA-N
XLogP2.32
TPSA75.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butyl-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-butyl-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine (CID 23345077) is 1-butyl-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-butyl-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-butyl-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine is [H]/N=C(\N)N(CCCC)CCSCc1ncccc1OC.
What is the InChIKey of 1-butyl-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine?
The InChIKey is NIEOAZPDMKJUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-3-4-8-18(14(15)16)9-10-20-11-12-13(19-2)6-5-7-17-12/h5-7H,3-4,8-11H2,1-2H3,(H3,15,16).
What are the key properties of 1-butyl-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine?
1-butyl-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine has a molecular weight of 296.44 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 23345077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).