2-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]guanidine

C6H15N3OS — CID 118327875

IUPAC2-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]guanidine
SMILESCC(C)(O)CSCN=C(N)N
InChIInChI=1S/C6H15N3OS/c1-6(2,10)3-11-4-9-5(7)8/h10H,3-4H2,1-2H3,(H4,7,8,9)
InChIKeyFVUAOEVEHUWYJC-UHFFFAOYSA-N
MW177.27 g/mol
LogP-0.28
Rot. Bonds4

About 2-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]guanidine

2-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]guanidine (PubChem CID 118327875) has the molecular formula C6H15N3OS and a molecular weight of 177.27 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]guanidine.

Molecular Properties

Compound Name2-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]guanidine
PubChem CID118327875
Molecular FormulaC6H15N3OS
Molecular Weight177.27 g/mol
Exact Mass177.09
IUPAC Name2-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]guanidine
SMILESCC(C)(O)CSCN=C(N)N
InChIInChI=1S/C6H15N3OS/c1-6(2,10)3-11-4-9-5(7)8/h10H,3-4H2,1-2H3,(H4,7,8,9)
InChIKeyFVUAOEVEHUWYJC-UHFFFAOYSA-N
XLogP-0.28
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 5-0.28
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-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]guanidine?
The IUPAC name of 2-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]guanidine (CID 118327875) is 2-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]guanidine.
What is the SMILES notation for 2-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]guanidine?
The canonical SMILES for 2-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]guanidine is CC(C)(O)CSCN=C(N)N.
What is the InChIKey of 2-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]guanidine?
The InChIKey is FVUAOEVEHUWYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3OS/c1-6(2,10)3-11-4-9-5(7)8/h10H,3-4H2,1-2H3,(H4,7,8,9).
What are the key properties of 2-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]guanidine?
2-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]guanidine has a molecular weight of 177.27 g/mol, XLogP of -0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]guanidine is sourced from PubChem (CID 118327875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).