4-methyl-3-methylsulfanylcyclohexa-1,5-diene-1,3-diamine

C8H14N2S — CID 67882590

IUPAC4-methyl-3-methylsulfanylcyclohexa-1,5-diene-1,3-diamine
SMILESCSC1(N)C=C(N)C=CC1C
InChIInChI=1S/C8H14N2S/c1-6-3-4-7(9)5-8(6,10)11-2/h3-6H,9-10H2,1-2H3
InChIKeyMAHFPOWBWBVPRL-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.05
Rot. Bonds1

About 4-methyl-3-methylsulfanylcyclohexa-1,5-diene-1,3-diamine

4-methyl-3-methylsulfanylcyclohexa-1,5-diene-1,3-diamine (PubChem CID 67882590) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 4-methyl-3-methylsulfanylcyclohexa-1,5-diene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-3-methylsulfanylcyclohexa-1,5-diene-1,3-diamine
PubChem CID67882590
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name4-methyl-3-methylsulfanylcyclohexa-1,5-diene-1,3-diamine
SMILESCSC1(N)C=C(N)C=CC1C
InChIInChI=1S/C8H14N2S/c1-6-3-4-7(9)5-8(6,10)11-2/h3-6H,9-10H2,1-2H3
InChIKeyMAHFPOWBWBVPRL-UHFFFAOYSA-N
XLogP1.05
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.05
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 4-methyl-3-methylsulfanylcyclohexa-1,5-diene-1,3-diamine?
The IUPAC name of 4-methyl-3-methylsulfanylcyclohexa-1,5-diene-1,3-diamine (CID 67882590) is 4-methyl-3-methylsulfanylcyclohexa-1,5-diene-1,3-diamine.
What is the SMILES notation for 4-methyl-3-methylsulfanylcyclohexa-1,5-diene-1,3-diamine?
The canonical SMILES for 4-methyl-3-methylsulfanylcyclohexa-1,5-diene-1,3-diamine is CSC1(N)C=C(N)C=CC1C.
What is the InChIKey of 4-methyl-3-methylsulfanylcyclohexa-1,5-diene-1,3-diamine?
The InChIKey is MAHFPOWBWBVPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-6-3-4-7(9)5-8(6,10)11-2/h3-6H,9-10H2,1-2H3.
What are the key properties of 4-methyl-3-methylsulfanylcyclohexa-1,5-diene-1,3-diamine?
4-methyl-3-methylsulfanylcyclohexa-1,5-diene-1,3-diamine has a molecular weight of 170.28 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfanylcyclohexa-1,5-diene-1,3-diamine is sourced from PubChem (CID 67882590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).