1-(3-ethoxypropyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine

C13H29N3OS — CID 109467975

IUPAC1-(3-ethoxypropyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine
SMILESCCOCCCN/C(N)=N/CCCSCC(C)C
InChIInChI=1S/C13H29N3OS/c1-4-17-9-5-7-15-13(14)16-8-6-10-18-11-12(2)3/h12H,4-11H2,1-3H3,(H3,14,15,16)
InChIKeyRTYSCKLOWCKYDO-UHFFFAOYSA-N
MW275.46 g/mol
LogP2.10
Rot. Bonds11

About 1-(3-ethoxypropyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine

1-(3-ethoxypropyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine (PubChem CID 109467975) has the molecular formula C13H29N3OS and a molecular weight of 275.46 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine
PubChem CID109467975
Molecular FormulaC13H29N3OS
Molecular Weight275.46 g/mol
Exact Mass275.20
IUPAC Name1-(3-ethoxypropyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine
SMILESCCOCCCN/C(N)=N/CCCSCC(C)C
InChIInChI=1S/C13H29N3OS/c1-4-17-9-5-7-15-13(14)16-8-6-10-18-11-12(2)3/h12H,4-11H2,1-3H3,(H3,14,15,16)
InChIKeyRTYSCKLOWCKYDO-UHFFFAOYSA-N
XLogP2.10
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-ethoxypropyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine (CID 109467975) is 1-(3-ethoxypropyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine is CCOCCCN/C(N)=N/CCCSCC(C)C.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine?
The InChIKey is RTYSCKLOWCKYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3OS/c1-4-17-9-5-7-15-13(14)16-8-6-10-18-11-12(2)3/h12H,4-11H2,1-3H3,(H3,14,15,16).
What are the key properties of 1-(3-ethoxypropyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine?
1-(3-ethoxypropyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine has a molecular weight of 275.46 g/mol, XLogP of 2.10, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine is sourced from PubChem (CID 109467975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).