3-amino-1,2-dimethyl-1-(4-methylsulfanylbutan-2-yl)guanidine

C8H20N4S — CID 104882488

IUPAC3-amino-1,2-dimethyl-1-(4-methylsulfanylbutan-2-yl)guanidine
SMILESC/N=C(\NN)N(C)C(C)CCSC
InChIInChI=1S/C8H20N4S/c1-7(5-6-13-4)12(3)8(10-2)11-9/h7H,5-6,9H2,1-4H3,(H,10,11)
InChIKeyCTOAEPHTKPZGQU-UHFFFAOYSA-N
MW204.34 g/mol
LogP0.51
Rot. Bonds4

About 3-amino-1,2-dimethyl-1-(4-methylsulfanylbutan-2-yl)guanidine

3-amino-1,2-dimethyl-1-(4-methylsulfanylbutan-2-yl)guanidine (PubChem CID 104882488) has the molecular formula C8H20N4S and a molecular weight of 204.34 g/mol. Its IUPAC name is 3-amino-1,2-dimethyl-1-(4-methylsulfanylbutan-2-yl)guanidine.

Molecular Properties

Compound Name3-amino-1,2-dimethyl-1-(4-methylsulfanylbutan-2-yl)guanidine
PubChem CID104882488
Molecular FormulaC8H20N4S
Molecular Weight204.34 g/mol
Exact Mass204.14
IUPAC Name3-amino-1,2-dimethyl-1-(4-methylsulfanylbutan-2-yl)guanidine
SMILESC/N=C(\NN)N(C)C(C)CCSC
InChIInChI=1S/C8H20N4S/c1-7(5-6-13-4)12(3)8(10-2)11-9/h7H,5-6,9H2,1-4H3,(H,10,11)
InChIKeyCTOAEPHTKPZGQU-UHFFFAOYSA-N
XLogP0.51
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine
CID 104876660
3-amino-1-(3,3-dimethylbutan-2-yl)-1,2-dimethylguanidine
CID 104882062
(2S)-2-amino-N-methyl-N-(4-methylsulfanylbutan-2-yl)butanamide
CID 103797449
1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-propylurea
CID 115640922
(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
N'-hydroxy-2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethanimidamide
CID 104876505
3-amino-1-butan-2-yl-1-methyl-2-(2-methylpropyl)guanidine
CID 104883606
(2S)-2-amino-N-methyl-N-(4-methylpentan-2-yl)-4-methylsulfanylbutanamide
CID 61165244
2-N-methyl-5-methylsulfanyl-2-N-(4-methylsulfanylbutan-2-yl)pentane-1,2-diamine
CID 103089079

Frequently Asked Questions

What is the IUPAC name of 3-amino-1,2-dimethyl-1-(4-methylsulfanylbutan-2-yl)guanidine?
The IUPAC name of 3-amino-1,2-dimethyl-1-(4-methylsulfanylbutan-2-yl)guanidine (CID 104882488) is 3-amino-1,2-dimethyl-1-(4-methylsulfanylbutan-2-yl)guanidine.
What is the SMILES notation for 3-amino-1,2-dimethyl-1-(4-methylsulfanylbutan-2-yl)guanidine?
The canonical SMILES for 3-amino-1,2-dimethyl-1-(4-methylsulfanylbutan-2-yl)guanidine is C/N=C(\NN)N(C)C(C)CCSC.
What is the InChIKey of 3-amino-1,2-dimethyl-1-(4-methylsulfanylbutan-2-yl)guanidine?
The InChIKey is CTOAEPHTKPZGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N4S/c1-7(5-6-13-4)12(3)8(10-2)11-9/h7H,5-6,9H2,1-4H3,(H,10,11).
What are the key properties of 3-amino-1,2-dimethyl-1-(4-methylsulfanylbutan-2-yl)guanidine?
3-amino-1,2-dimethyl-1-(4-methylsulfanylbutan-2-yl)guanidine has a molecular weight of 204.34 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,2-dimethyl-1-(4-methylsulfanylbutan-2-yl)guanidine is sourced from PubChem (CID 104882488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).