2-(3-methylbutylsulfonyl)guanidine

C6H15N3O2S — CID 20712422

IUPAC2-(3-methylbutylsulfonyl)guanidine
SMILESCC(C)CCS(=O)(=O)N=C(N)N
InChIInChI=1S/C6H15N3O2S/c1-5(2)3-4-12(10,11)9-6(7)8/h5H,3-4H2,1-2H3,(H4,7,8,9)
InChIKeyWBDSVMTZTATNJA-UHFFFAOYSA-N
MW193.27 g/mol
LogP-0.36
Rot. Bonds4

About 2-(3-methylbutylsulfonyl)guanidine

2-(3-methylbutylsulfonyl)guanidine (PubChem CID 20712422) has the molecular formula C6H15N3O2S and a molecular weight of 193.27 g/mol. Its IUPAC name is 2-(3-methylbutylsulfonyl)guanidine.

Molecular Properties

Compound Name2-(3-methylbutylsulfonyl)guanidine
PubChem CID20712422
Molecular FormulaC6H15N3O2S
Molecular Weight193.27 g/mol
Exact Mass193.09
IUPAC Name2-(3-methylbutylsulfonyl)guanidine
SMILESCC(C)CCS(=O)(=O)N=C(N)N
InChIInChI=1S/C6H15N3O2S/c1-5(2)3-4-12(10,11)9-6(7)8/h5H,3-4H2,1-2H3,(H4,7,8,9)
InChIKeyWBDSVMTZTATNJA-UHFFFAOYSA-N
XLogP-0.36
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(3-methylbutylsulfonyl)guanidine?
The IUPAC name of 2-(3-methylbutylsulfonyl)guanidine (CID 20712422) is 2-(3-methylbutylsulfonyl)guanidine.
What is the SMILES notation for 2-(3-methylbutylsulfonyl)guanidine?
The canonical SMILES for 2-(3-methylbutylsulfonyl)guanidine is CC(C)CCS(=O)(=O)N=C(N)N.
What is the InChIKey of 2-(3-methylbutylsulfonyl)guanidine?
The InChIKey is WBDSVMTZTATNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3O2S/c1-5(2)3-4-12(10,11)9-6(7)8/h5H,3-4H2,1-2H3,(H4,7,8,9).
What are the key properties of 2-(3-methylbutylsulfonyl)guanidine?
2-(3-methylbutylsulfonyl)guanidine has a molecular weight of 193.27 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfonyl)guanidine is sourced from PubChem (CID 20712422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).