1-amino-2-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine

C9H22N4S — CID 104888519

IUPAC1-amino-2-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine
SMILESCSCCCC/N=C(\NN)NC(C)C
InChIInChI=1S/C9H22N4S/c1-8(2)12-9(13-10)11-6-4-5-7-14-3/h8H,4-7,10H2,1-3H3,(H2,11,12,13)
InChIKeyQFEVFBSKMLNCGX-UHFFFAOYSA-N
MW218.37 g/mol
LogP0.95
Rot. Bonds6

About 1-amino-2-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine

1-amino-2-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine (PubChem CID 104888519) has the molecular formula C9H22N4S and a molecular weight of 218.37 g/mol. Its IUPAC name is 1-amino-2-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-amino-2-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine
PubChem CID104888519
Molecular FormulaC9H22N4S
Molecular Weight218.37 g/mol
Exact Mass218.16
IUPAC Name1-amino-2-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine
SMILESCSCCCC/N=C(\NN)NC(C)C
InChIInChI=1S/C9H22N4S/c1-8(2)12-9(13-10)11-6-4-5-7-14-3/h8H,4-7,10H2,1-3H3,(H2,11,12,13)
InChIKeyQFEVFBSKMLNCGX-UHFFFAOYSA-N
XLogP0.95
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-butyl-2-(4-methylsulfanylbutyl)guanidine
CID 104888513
1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine
CID 104888522
1-amino-3-cyclohexyl-2-(3-methylsulfanylpropyl)guanidine
CID 104886471
1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine
CID 110029262
2-(6-methylsulfanylhexyl)guanidine
CID 59806974
1-amino-2-(2-phenylethyl)-3-propan-2-ylguanidine
CID 116512281
1-amino-2-butyl-3-(1-methoxypropan-2-yl)guanidine
CID 104882948
1-amino-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 104882256
1-amino-2-(1-methylsulfanylbutan-2-yl)-3-propan-2-ylguanidine
CID 104889084
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine
CID 111627076
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769816

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine?
The IUPAC name of 1-amino-2-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine (CID 104888519) is 1-amino-2-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine.
What is the SMILES notation for 1-amino-2-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine?
The canonical SMILES for 1-amino-2-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine is CSCCCC/N=C(\NN)NC(C)C.
What is the InChIKey of 1-amino-2-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine?
The InChIKey is QFEVFBSKMLNCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N4S/c1-8(2)12-9(13-10)11-6-4-5-7-14-3/h8H,4-7,10H2,1-3H3,(H2,11,12,13).
What are the key properties of 1-amino-2-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine?
1-amino-2-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine has a molecular weight of 218.37 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine is sourced from PubChem (CID 104888519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).