2-[1-(2-hydroxyethylsulfanyl)propan-2-yl]guanidine

C6H15N3OS — CID 118327849

IUPAC2-[1-(2-hydroxyethylsulfanyl)propan-2-yl]guanidine
SMILESCC(CSCCO)N=C(N)N
InChIInChI=1S/C6H15N3OS/c1-5(9-6(7)8)4-11-3-2-10/h5,10H,2-4H2,1H3,(H4,7,8,9)
InChIKeyYJFBDGMCOPERTG-UHFFFAOYSA-N
MW177.27 g/mol
LogP-0.63
Rot. Bonds5

About 2-[1-(2-hydroxyethylsulfanyl)propan-2-yl]guanidine

2-[1-(2-hydroxyethylsulfanyl)propan-2-yl]guanidine (PubChem CID 118327849) has the molecular formula C6H15N3OS and a molecular weight of 177.27 g/mol. Its IUPAC name is 2-[1-(2-hydroxyethylsulfanyl)propan-2-yl]guanidine.

Molecular Properties

Compound Name2-[1-(2-hydroxyethylsulfanyl)propan-2-yl]guanidine
PubChem CID118327849
Molecular FormulaC6H15N3OS
Molecular Weight177.27 g/mol
Exact Mass177.09
IUPAC Name2-[1-(2-hydroxyethylsulfanyl)propan-2-yl]guanidine
SMILESCC(CSCCO)N=C(N)N
InChIInChI=1S/C6H15N3OS/c1-5(9-6(7)8)4-11-3-2-10/h5,10H,2-4H2,1H3,(H4,7,8,9)
InChIKeyYJFBDGMCOPERTG-UHFFFAOYSA-N
XLogP-0.63
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 5-0.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyethylsulfanyl)propan-2-yl]guanidine?
The IUPAC name of 2-[1-(2-hydroxyethylsulfanyl)propan-2-yl]guanidine (CID 118327849) is 2-[1-(2-hydroxyethylsulfanyl)propan-2-yl]guanidine.
What is the SMILES notation for 2-[1-(2-hydroxyethylsulfanyl)propan-2-yl]guanidine?
The canonical SMILES for 2-[1-(2-hydroxyethylsulfanyl)propan-2-yl]guanidine is CC(CSCCO)N=C(N)N.
What is the InChIKey of 2-[1-(2-hydroxyethylsulfanyl)propan-2-yl]guanidine?
The InChIKey is YJFBDGMCOPERTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3OS/c1-5(9-6(7)8)4-11-3-2-10/h5,10H,2-4H2,1H3,(H4,7,8,9).
What are the key properties of 2-[1-(2-hydroxyethylsulfanyl)propan-2-yl]guanidine?
2-[1-(2-hydroxyethylsulfanyl)propan-2-yl]guanidine has a molecular weight of 177.27 g/mol, XLogP of -0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyethylsulfanyl)propan-2-yl]guanidine is sourced from PubChem (CID 118327849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).