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

C12H27N3S — CID 88909838

IUPAC1-methyl-1-(3-methylsulfanylpropyl)-2,3-di(propan-2-yl)guanidine
SMILESCSCCCN(C)/C(=N\C(C)C)NC(C)C
InChIInChI=1S/C12H27N3S/c1-10(2)13-12(14-11(3)4)15(5)8-7-9-16-6/h10-11H,7-9H2,1-6H3,(H,13,14)
InChIKeyCHXQPIPEJOJVBB-UHFFFAOYSA-N
MW245.44 g/mol
LogP2.43
Rot. Bonds6

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

1-methyl-1-(3-methylsulfanylpropyl)-2,3-di(propan-2-yl)guanidine (PubChem CID 88909838) has the molecular formula C12H27N3S and a molecular weight of 245.44 g/mol. Its IUPAC name is 1-methyl-1-(3-methylsulfanylpropyl)-2,3-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name1-methyl-1-(3-methylsulfanylpropyl)-2,3-di(propan-2-yl)guanidine
PubChem CID88909838
Molecular FormulaC12H27N3S
Molecular Weight245.44 g/mol
Exact Mass245.19
IUPAC Name1-methyl-1-(3-methylsulfanylpropyl)-2,3-di(propan-2-yl)guanidine
SMILESCSCCCN(C)/C(=N\C(C)C)NC(C)C
InChIInChI=1S/C12H27N3S/c1-10(2)13-12(14-11(3)4)15(5)8-7-9-16-6/h10-11H,7-9H2,1-6H3,(H,13,14)
InChIKeyCHXQPIPEJOJVBB-UHFFFAOYSA-N
XLogP2.43
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
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-methyl-1-(3-methylsulfanylpropyl)-2,3-di(propan-2-yl)guanidine?
The IUPAC name of 1-methyl-1-(3-methylsulfanylpropyl)-2,3-di(propan-2-yl)guanidine (CID 88909838) is 1-methyl-1-(3-methylsulfanylpropyl)-2,3-di(propan-2-yl)guanidine.
What is the SMILES notation for 1-methyl-1-(3-methylsulfanylpropyl)-2,3-di(propan-2-yl)guanidine?
The canonical SMILES for 1-methyl-1-(3-methylsulfanylpropyl)-2,3-di(propan-2-yl)guanidine is CSCCCN(C)/C(=N\C(C)C)NC(C)C.
What is the InChIKey of 1-methyl-1-(3-methylsulfanylpropyl)-2,3-di(propan-2-yl)guanidine?
The InChIKey is CHXQPIPEJOJVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3S/c1-10(2)13-12(14-11(3)4)15(5)8-7-9-16-6/h10-11H,7-9H2,1-6H3,(H,13,14).
What are the key properties of 1-methyl-1-(3-methylsulfanylpropyl)-2,3-di(propan-2-yl)guanidine?
1-methyl-1-(3-methylsulfanylpropyl)-2,3-di(propan-2-yl)guanidine has a molecular weight of 245.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(3-methylsulfanylpropyl)-2,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 88909838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).