2-[2-(2-methylpropylsulfanyl)ethyl]guanidine

C7H17N3S — CID 21026483

IUPAC2-[2-(2-methylpropylsulfanyl)ethyl]guanidine
SMILESCC(C)CSCCN=C(N)N
InChIInChI=1S/C7H17N3S/c1-6(2)5-11-4-3-10-7(8)9/h6H,3-5H2,1-2H3,(H4,8,9,10)
InChIKeyCXYAYZBYQRIKRN-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.65
Rot. Bonds5

About 2-[2-(2-methylpropylsulfanyl)ethyl]guanidine

2-[2-(2-methylpropylsulfanyl)ethyl]guanidine (PubChem CID 21026483) has the molecular formula C7H17N3S and a molecular weight of 175.30 g/mol. Its IUPAC name is 2-[2-(2-methylpropylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(2-methylpropylsulfanyl)ethyl]guanidine
PubChem CID21026483
Molecular FormulaC7H17N3S
Molecular Weight175.30 g/mol
Exact Mass175.11
IUPAC Name2-[2-(2-methylpropylsulfanyl)ethyl]guanidine
SMILESCC(C)CSCCN=C(N)N
InChIInChI=1S/C7H17N3S/c1-6(2)5-11-4-3-10-7(8)9/h6H,3-5H2,1-2H3,(H4,8,9,10)
InChIKeyCXYAYZBYQRIKRN-UHFFFAOYSA-N
XLogP0.65
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.65
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-(2-methylpropylsulfanyl)ethyl]guanidine?
The IUPAC name of 2-[2-(2-methylpropylsulfanyl)ethyl]guanidine (CID 21026483) is 2-[2-(2-methylpropylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(2-methylpropylsulfanyl)ethyl]guanidine?
The canonical SMILES for 2-[2-(2-methylpropylsulfanyl)ethyl]guanidine is CC(C)CSCCN=C(N)N.
What is the InChIKey of 2-[2-(2-methylpropylsulfanyl)ethyl]guanidine?
The InChIKey is CXYAYZBYQRIKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3S/c1-6(2)5-11-4-3-10-7(8)9/h6H,3-5H2,1-2H3,(H4,8,9,10).
What are the key properties of 2-[2-(2-methylpropylsulfanyl)ethyl]guanidine?
2-[2-(2-methylpropylsulfanyl)ethyl]guanidine has a molecular weight of 175.30 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 21026483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).