3-methyl-1,5-bis(methylsulfanyl)cyclohexa-3,5-diene-1,2-diamine

C9H16N2S2 — CID 66653789

IUPAC3-methyl-1,5-bis(methylsulfanyl)cyclohexa-3,5-diene-1,2-diamine
SMILESCSC1=CC(N)(SC)C(N)C(C)=C1
InChIInChI=1S/C9H16N2S2/c1-6-4-7(12-2)5-9(11,13-3)8(6)10/h4-5,8H,10-11H2,1-3H3
InChIKeyCCPGMJVVJPFTNR-UHFFFAOYSA-N
MW216.38 g/mol
LogP1.54
Rot. Bonds2

About 3-methyl-1,5-bis(methylsulfanyl)cyclohexa-3,5-diene-1,2-diamine

3-methyl-1,5-bis(methylsulfanyl)cyclohexa-3,5-diene-1,2-diamine (PubChem CID 66653789) has the molecular formula C9H16N2S2 and a molecular weight of 216.38 g/mol. Its IUPAC name is 3-methyl-1,5-bis(methylsulfanyl)cyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name3-methyl-1,5-bis(methylsulfanyl)cyclohexa-3,5-diene-1,2-diamine
PubChem CID66653789
Molecular FormulaC9H16N2S2
Molecular Weight216.38 g/mol
Exact Mass216.08
IUPAC Name3-methyl-1,5-bis(methylsulfanyl)cyclohexa-3,5-diene-1,2-diamine
SMILESCSC1=CC(N)(SC)C(N)C(C)=C1
InChIInChI=1S/C9H16N2S2/c1-6-4-7(12-2)5-9(11,13-3)8(6)10/h4-5,8H,10-11H2,1-3H3
InChIKeyCCPGMJVVJPFTNR-UHFFFAOYSA-N
XLogP1.54
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-methyl-1,5-bis(methylsulfanyl)cyclohexa-3,5-diene-1,2-diamine?
The IUPAC name of 3-methyl-1,5-bis(methylsulfanyl)cyclohexa-3,5-diene-1,2-diamine (CID 66653789) is 3-methyl-1,5-bis(methylsulfanyl)cyclohexa-3,5-diene-1,2-diamine.
What is the SMILES notation for 3-methyl-1,5-bis(methylsulfanyl)cyclohexa-3,5-diene-1,2-diamine?
The canonical SMILES for 3-methyl-1,5-bis(methylsulfanyl)cyclohexa-3,5-diene-1,2-diamine is CSC1=CC(N)(SC)C(N)C(C)=C1.
What is the InChIKey of 3-methyl-1,5-bis(methylsulfanyl)cyclohexa-3,5-diene-1,2-diamine?
The InChIKey is CCPGMJVVJPFTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S2/c1-6-4-7(12-2)5-9(11,13-3)8(6)10/h4-5,8H,10-11H2,1-3H3.
What are the key properties of 3-methyl-1,5-bis(methylsulfanyl)cyclohexa-3,5-diene-1,2-diamine?
3-methyl-1,5-bis(methylsulfanyl)cyclohexa-3,5-diene-1,2-diamine has a molecular weight of 216.38 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,5-bis(methylsulfanyl)cyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 66653789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).