1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine

C7H17N3S — CID 102135691

IUPAC1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine
SMILESC/N=C(\NC)NCCCSC
InChIInChI=1S/C7H17N3S/c1-8-7(9-2)10-5-4-6-11-3/h4-6H2,1-3H3,(H2,8,9,10)
InChIKeyNYLNQAKDZSDHMC-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.53
Rot. Bonds4

About 1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine

1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine (PubChem CID 102135691) has the molecular formula C7H17N3S and a molecular weight of 175.30 g/mol. Its IUPAC name is 1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine
PubChem CID102135691
Molecular FormulaC7H17N3S
Molecular Weight175.30 g/mol
Exact Mass175.11
IUPAC Name1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine
SMILESC/N=C(\NC)NCCCSC
InChIInChI=1S/C7H17N3S/c1-8-7(9-2)10-5-4-6-11-3/h4-6H2,1-3H3,(H2,8,9,10)
InChIKeyNYLNQAKDZSDHMC-UHFFFAOYSA-N
XLogP0.53
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.53
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'}

Analyze 1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 104882256
1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111767355
2-methyl-1-(2-methylpropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111768551
1-(3-ethoxypropyl)-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111769721
2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine
CID 111129165
2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine
CID 111626506
2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345700
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111784975
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111787228
2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine
CID 111792896
1-(2-methoxyethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626781
1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628338

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine?
The IUPAC name of 1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine (CID 102135691) is 1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine is C/N=C(\NC)NCCCSC.
What is the InChIKey of 1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine?
The InChIKey is NYLNQAKDZSDHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3S/c1-8-7(9-2)10-5-4-6-11-3/h4-6H2,1-3H3,(H2,8,9,10).
What are the key properties of 1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine?
1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine has a molecular weight of 175.30 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 102135691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).