N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine

C11H18N2S — CID 115225597

IUPACN'-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine
SMILESCC(C)Sc1ccc(N(C)CN)cc1
InChIInChI=1S/C11H18N2S/c1-9(2)14-11-6-4-10(5-7-11)13(3)8-12/h4-7,9H,8,12H2,1-3H3
InChIKeyXQOZDONMZJJOJC-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.54
Rot. Bonds4

About N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine

N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine (PubChem CID 115225597) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine.

Molecular Properties

Compound NameN'-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine
PubChem CID115225597
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC NameN'-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine
SMILESCC(C)Sc1ccc(N(C)CN)cc1
InChIInChI=1S/C11H18N2S/c1-9(2)14-11-6-4-10(5-7-11)13(3)8-12/h4-7,9H,8,12H2,1-3H3
InChIKeyXQOZDONMZJJOJC-UHFFFAOYSA-N
XLogP2.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine?
The IUPAC name of N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine (CID 115225597) is N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine.
What is the SMILES notation for N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine?
The canonical SMILES for N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine is CC(C)Sc1ccc(N(C)CN)cc1.
What is the InChIKey of N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine?
The InChIKey is XQOZDONMZJJOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-9(2)14-11-6-4-10(5-7-11)13(3)8-12/h4-7,9H,8,12H2,1-3H3.
What are the key properties of N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine?
N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine has a molecular weight of 210.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine is sourced from PubChem (CID 115225597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).