2-(3-methylsulfanylpropyl)-1,3-di(propan-2-yl)guanidine

C11H25N3S — CID 88909839

IUPAC2-(3-methylsulfanylpropyl)-1,3-di(propan-2-yl)guanidine
SMILESCSCCCN=C(NC(C)C)NC(C)C
InChIInChI=1S/C11H25N3S/c1-9(2)13-11(14-10(3)4)12-7-6-8-15-5/h9-10H,6-8H2,1-5H3,(H2,12,13,14)
InChIKeyKCUNNFHNLJRSCD-UHFFFAOYSA-N
MW231.41 g/mol
LogP2.09
Rot. Bonds6

About 2-(3-methylsulfanylpropyl)-1,3-di(propan-2-yl)guanidine

2-(3-methylsulfanylpropyl)-1,3-di(propan-2-yl)guanidine (PubChem CID 88909839) has the molecular formula C11H25N3S and a molecular weight of 231.41 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropyl)-1,3-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name2-(3-methylsulfanylpropyl)-1,3-di(propan-2-yl)guanidine
PubChem CID88909839
Molecular FormulaC11H25N3S
Molecular Weight231.41 g/mol
Exact Mass231.18
IUPAC Name2-(3-methylsulfanylpropyl)-1,3-di(propan-2-yl)guanidine
SMILESCSCCCN=C(NC(C)C)NC(C)C
InChIInChI=1S/C11H25N3S/c1-9(2)13-11(14-10(3)4)12-7-6-8-15-5/h9-10H,6-8H2,1-5H3,(H2,12,13,14)
InChIKeyKCUNNFHNLJRSCD-UHFFFAOYSA-N
XLogP2.09
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.41
LogP ≤ 52.09
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 2-(3-methylsulfanylpropyl)-1,3-di(propan-2-yl)guanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropyl)-1,3-di(propan-2-yl)guanidine?
The IUPAC name of 2-(3-methylsulfanylpropyl)-1,3-di(propan-2-yl)guanidine (CID 88909839) is 2-(3-methylsulfanylpropyl)-1,3-di(propan-2-yl)guanidine.
What is the SMILES notation for 2-(3-methylsulfanylpropyl)-1,3-di(propan-2-yl)guanidine?
The canonical SMILES for 2-(3-methylsulfanylpropyl)-1,3-di(propan-2-yl)guanidine is CSCCCN=C(NC(C)C)NC(C)C.
What is the InChIKey of 2-(3-methylsulfanylpropyl)-1,3-di(propan-2-yl)guanidine?
The InChIKey is KCUNNFHNLJRSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3S/c1-9(2)13-11(14-10(3)4)12-7-6-8-15-5/h9-10H,6-8H2,1-5H3,(H2,12,13,14).
What are the key properties of 2-(3-methylsulfanylpropyl)-1,3-di(propan-2-yl)guanidine?
2-(3-methylsulfanylpropyl)-1,3-di(propan-2-yl)guanidine has a molecular weight of 231.41 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropyl)-1,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 88909839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).