2-(2-methylpropylsulfanylmethyl)guanidine

C6H15N3S — CID 21026485

IUPAC2-(2-methylpropylsulfanylmethyl)guanidine
SMILESCC(C)CSCN=C(N)N
InChIInChI=1S/C6H15N3S/c1-5(2)3-10-4-9-6(7)8/h5H,3-4H2,1-2H3,(H4,7,8,9)
InChIKeyDPTQGWUFLJSNFN-UHFFFAOYSA-N
MW161.27 g/mol
LogP0.61
Rot. Bonds4

About 2-(2-methylpropylsulfanylmethyl)guanidine

2-(2-methylpropylsulfanylmethyl)guanidine (PubChem CID 21026485) has the molecular formula C6H15N3S and a molecular weight of 161.27 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanylmethyl)guanidine.

Molecular Properties

Compound Name2-(2-methylpropylsulfanylmethyl)guanidine
PubChem CID21026485
Molecular FormulaC6H15N3S
Molecular Weight161.27 g/mol
Exact Mass161.10
IUPAC Name2-(2-methylpropylsulfanylmethyl)guanidine
SMILESCC(C)CSCN=C(N)N
InChIInChI=1S/C6H15N3S/c1-5(2)3-10-4-9-6(7)8/h5H,3-4H2,1-2H3,(H4,7,8,9)
InChIKeyDPTQGWUFLJSNFN-UHFFFAOYSA-N
XLogP0.61
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methylpropylsulfanylmethyl)guanidine?
The IUPAC name of 2-(2-methylpropylsulfanylmethyl)guanidine (CID 21026485) is 2-(2-methylpropylsulfanylmethyl)guanidine.
What is the SMILES notation for 2-(2-methylpropylsulfanylmethyl)guanidine?
The canonical SMILES for 2-(2-methylpropylsulfanylmethyl)guanidine is CC(C)CSCN=C(N)N.
What is the InChIKey of 2-(2-methylpropylsulfanylmethyl)guanidine?
The InChIKey is DPTQGWUFLJSNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3S/c1-5(2)3-10-4-9-6(7)8/h5H,3-4H2,1-2H3,(H4,7,8,9).
What are the key properties of 2-(2-methylpropylsulfanylmethyl)guanidine?
2-(2-methylpropylsulfanylmethyl)guanidine has a molecular weight of 161.27 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanylmethyl)guanidine is sourced from PubChem (CID 21026485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).