1-N'-(cyclohexylmethyl)-2-methylsulfanylethane-1,1-diamine

C10H22N2S — CID 57198973

IUPAC1-N'-(cyclohexylmethyl)-2-methylsulfanylethane-1,1-diamine
SMILESCSCC(N)NCC1CCCCC1
InChIInChI=1S/C10H22N2S/c1-13-8-10(11)12-7-9-5-3-2-4-6-9/h9-10,12H,2-8,11H2,1H3
InChIKeyKKJOAJGDTOYJAH-UHFFFAOYSA-N
MW202.37 g/mol
LogP1.80
Rot. Bonds5

About 1-N'-(cyclohexylmethyl)-2-methylsulfanylethane-1,1-diamine

1-N'-(cyclohexylmethyl)-2-methylsulfanylethane-1,1-diamine (PubChem CID 57198973) has the molecular formula C10H22N2S and a molecular weight of 202.37 g/mol. Its IUPAC name is 1-N'-(cyclohexylmethyl)-2-methylsulfanylethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-(cyclohexylmethyl)-2-methylsulfanylethane-1,1-diamine
PubChem CID57198973
Molecular FormulaC10H22N2S
Molecular Weight202.37 g/mol
Exact Mass202.15
IUPAC Name1-N'-(cyclohexylmethyl)-2-methylsulfanylethane-1,1-diamine
SMILESCSCC(N)NCC1CCCCC1
InChIInChI=1S/C10H22N2S/c1-13-8-10(11)12-7-9-5-3-2-4-6-9/h9-10,12H,2-8,11H2,1H3
InChIKeyKKJOAJGDTOYJAH-UHFFFAOYSA-N
XLogP1.80
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.37
LogP ≤ 51.80
H-Bond Donors ≤ 52
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 1-N'-(cyclohexylmethyl)-2-methylsulfanylethane-1,1-diamine?
The IUPAC name of 1-N'-(cyclohexylmethyl)-2-methylsulfanylethane-1,1-diamine (CID 57198973) is 1-N'-(cyclohexylmethyl)-2-methylsulfanylethane-1,1-diamine.
What is the SMILES notation for 1-N'-(cyclohexylmethyl)-2-methylsulfanylethane-1,1-diamine?
The canonical SMILES for 1-N'-(cyclohexylmethyl)-2-methylsulfanylethane-1,1-diamine is CSCC(N)NCC1CCCCC1.
What is the InChIKey of 1-N'-(cyclohexylmethyl)-2-methylsulfanylethane-1,1-diamine?
The InChIKey is KKJOAJGDTOYJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2S/c1-13-8-10(11)12-7-9-5-3-2-4-6-9/h9-10,12H,2-8,11H2,1H3.
What are the key properties of 1-N'-(cyclohexylmethyl)-2-methylsulfanylethane-1,1-diamine?
1-N'-(cyclohexylmethyl)-2-methylsulfanylethane-1,1-diamine has a molecular weight of 202.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(cyclohexylmethyl)-2-methylsulfanylethane-1,1-diamine is sourced from PubChem (CID 57198973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).