1-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(2-methylpropyl)guanidine

C10H23N3OS — CID 106311076

IUPAC1-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCCSCCCO
InChIInChI=1S/C10H23N3OS/c1-9(2)8-13-10(11)12-4-7-15-6-3-5-14/h9,14H,3-8H2,1-2H3,(H3,11,12,13)
InChIKeyNPJOLASDMZPNNZ-UHFFFAOYSA-N
MW233.38 g/mol
LogP0.66
Rot. Bonds8

About 1-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(2-methylpropyl)guanidine

1-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(2-methylpropyl)guanidine (PubChem CID 106311076) has the molecular formula C10H23N3OS and a molecular weight of 233.38 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(2-methylpropyl)guanidine
PubChem CID106311076
Molecular FormulaC10H23N3OS
Molecular Weight233.38 g/mol
Exact Mass233.16
IUPAC Name1-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCCSCCCO
InChIInChI=1S/C10H23N3OS/c1-9(2)8-13-10(11)12-4-7-15-6-3-5-14/h9,14H,3-8H2,1-2H3,(H3,11,12,13)
InChIKeyNPJOLASDMZPNNZ-UHFFFAOYSA-N
XLogP0.66
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 50.66
H-Bond Donors ≤ 53
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'}

Analyze 1-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(2-methylpropyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(2-methylpropyl)guanidine (CID 106311076) is 1-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\N)NCCSCCCO.
What is the InChIKey of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(2-methylpropyl)guanidine?
The InChIKey is NPJOLASDMZPNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3OS/c1-9(2)8-13-10(11)12-4-7-15-6-3-5-14/h9,14H,3-8H2,1-2H3,(H3,11,12,13).
What are the key properties of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(2-methylpropyl)guanidine?
1-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(2-methylpropyl)guanidine has a molecular weight of 233.38 g/mol, XLogP of 0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 106311076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).