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

C5H13N3S — CID 14737429

IUPAC1,2-dimethyl-3-(2-sulfanylethyl)guanidine
SMILESC/N=C(\NC)NCCS
InChIInChI=1S/C5H13N3S/c1-6-5(7-2)8-3-4-9/h9H,3-4H2,1-2H3,(H2,6,7,8)
InChIKeyJGSNTWHGZUIKAU-UHFFFAOYSA-N
MW147.25 g/mol
LogP-0.29
Rot. Bonds2

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

1,2-dimethyl-3-(2-sulfanylethyl)guanidine (PubChem CID 14737429) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is 1,2-dimethyl-3-(2-sulfanylethyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-(2-sulfanylethyl)guanidine
PubChem CID14737429
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Name1,2-dimethyl-3-(2-sulfanylethyl)guanidine
SMILESC/N=C(\NC)NCCS
InChIInChI=1S/C5H13N3S/c1-6-5(7-2)8-3-4-9/h9H,3-4H2,1-2H3,(H2,6,7,8)
InChIKeyJGSNTWHGZUIKAU-UHFFFAOYSA-N
XLogP-0.29
TPSA36.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.25
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(2-sulfanylethyl)guanidine?
The IUPAC name of 1,2-dimethyl-3-(2-sulfanylethyl)guanidine (CID 14737429) is 1,2-dimethyl-3-(2-sulfanylethyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-3-(2-sulfanylethyl)guanidine?
The canonical SMILES for 1,2-dimethyl-3-(2-sulfanylethyl)guanidine is C/N=C(\NC)NCCS.
What is the InChIKey of 1,2-dimethyl-3-(2-sulfanylethyl)guanidine?
The InChIKey is JGSNTWHGZUIKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S/c1-6-5(7-2)8-3-4-9/h9H,3-4H2,1-2H3,(H2,6,7,8).
What are the key properties of 1,2-dimethyl-3-(2-sulfanylethyl)guanidine?
1,2-dimethyl-3-(2-sulfanylethyl)guanidine has a molecular weight of 147.25 g/mol, XLogP of -0.29, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(2-sulfanylethyl)guanidine is sourced from PubChem (CID 14737429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).