1,1,3,3-tetramethyl-2-(4-methylsulfanylbutyl)guanidine

C10H23N3S — CID 111816528

IUPAC1,1,3,3-tetramethyl-2-(4-methylsulfanylbutyl)guanidine
SMILESCSCCCCN=C(N(C)C)N(C)C
InChIInChI=1S/C10H23N3S/c1-12(2)10(13(3)4)11-8-6-7-9-14-5/h6-9H2,1-5H3
InChIKeySKLCASCCQTTXIY-UHFFFAOYSA-N
MW217.38 g/mol
LogP1.61
Rot. Bonds5

About 1,1,3,3-tetramethyl-2-(4-methylsulfanylbutyl)guanidine

1,1,3,3-tetramethyl-2-(4-methylsulfanylbutyl)guanidine (PubChem CID 111816528) has the molecular formula C10H23N3S and a molecular weight of 217.38 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-(4-methylsulfanylbutyl)guanidine
PubChem CID111816528
Molecular FormulaC10H23N3S
Molecular Weight217.38 g/mol
Exact Mass217.16
IUPAC Name1,1,3,3-tetramethyl-2-(4-methylsulfanylbutyl)guanidine
SMILESCSCCCCN=C(N(C)C)N(C)C
InChIInChI=1S/C10H23N3S/c1-12(2)10(13(3)4)11-8-6-7-9-14-5/h6-9H2,1-5H3
InChIKeySKLCASCCQTTXIY-UHFFFAOYSA-N
XLogP1.61
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 51.61
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1,1,3,3-tetramethyl-2-(4-methylsulfanylbutyl)guanidine (CID 111816528) is 1,1,3,3-tetramethyl-2-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1,1,3,3-tetramethyl-2-(4-methylsulfanylbutyl)guanidine is CSCCCCN=C(N(C)C)N(C)C.
What is the InChIKey of 1,1,3,3-tetramethyl-2-(4-methylsulfanylbutyl)guanidine?
The InChIKey is SKLCASCCQTTXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3S/c1-12(2)10(13(3)4)11-8-6-7-9-14-5/h6-9H2,1-5H3.
What are the key properties of 1,1,3,3-tetramethyl-2-(4-methylsulfanylbutyl)guanidine?
1,1,3,3-tetramethyl-2-(4-methylsulfanylbutyl)guanidine has a molecular weight of 217.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111816528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).