2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine

C7H17N3OS — CID 104876660

IUPAC2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine
SMILESCSCCC(C)N(C)C(N)=NO
InChIInChI=1S/C7H17N3OS/c1-6(4-5-12-3)10(2)7(8)9-11/h6,11H,4-5H2,1-3H3,(H2,8,9)
InChIKeyHTDLKIUNCZABLO-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.76
Rot. Bonds4

About 2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine

2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine (PubChem CID 104876660) has the molecular formula C7H17N3OS and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine.

Molecular Properties

Compound Name2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine
PubChem CID104876660
Molecular FormulaC7H17N3OS
Molecular Weight191.30 g/mol
Exact Mass191.11
IUPAC Name2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine
SMILESCSCCC(C)N(C)C(N)=NO
InChIInChI=1S/C7H17N3OS/c1-6(4-5-12-3)10(2)7(8)9-11/h6,11H,4-5H2,1-3H3,(H2,8,9)
InChIKeyHTDLKIUNCZABLO-UHFFFAOYSA-N
XLogP0.76
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethanimidamide
CID 104876505
2-hydroxy-1-methyl-1-(1-methylsulfanylbutan-2-yl)guanidine
CID 103955307
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide
CID 104876636
3-amino-1,2-dimethyl-1-(4-methylsulfanylbutan-2-yl)guanidine
CID 104882488
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclohexane-1-carboxamide
CID 104876644
(2S)-2-amino-N-methyl-N-(4-methylsulfanylbutan-2-yl)butanamide
CID 103797449
(2R)-2-amino-N-methyl-N-(4-methylsulfanylbutan-2-yl)pentanamide
CID 103797446
N-methyl-N-(4-methylsulfanylbutan-2-yl)-2-sulfanylpropanamide
CID 107036026
(2S)-2-amino-N,3,3-trimethyl-N-(4-methylsulfanylbutan-2-yl)butanamide
CID 104876484
propan-2-yl N-methyl-N-(4-methylsulfanylbutan-2-yl)carbamate
CID 116658052
2-cyclopropyl-1-methyl-1-(1-methylsulfanylpropan-2-yl)guanidine
CID 112660677
1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-propylurea
CID 115640922

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine?
The IUPAC name of 2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine (CID 104876660) is 2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine.
What is the SMILES notation for 2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine?
The canonical SMILES for 2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine is CSCCC(C)N(C)C(N)=NO.
What is the InChIKey of 2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine?
The InChIKey is HTDLKIUNCZABLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3OS/c1-6(4-5-12-3)10(2)7(8)9-11/h6,11H,4-5H2,1-3H3,(H2,8,9).
What are the key properties of 2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine?
2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine has a molecular weight of 191.30 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine is sourced from PubChem (CID 104876660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).