2-methyl-4,6-bis(propan-2-ylsulfanyl)benzene-1,3-diamine

C13H22N2S2 — CID 18676364

IUPAC2-methyl-4,6-bis(propan-2-ylsulfanyl)benzene-1,3-diamine
SMILESCc1c(N)c(SC(C)C)cc(SC(C)C)c1N
InChIInChI=1S/C13H22N2S2/c1-7(2)16-10-6-11(17-8(3)4)13(15)9(5)12(10)14/h6-8H,14-15H2,1-5H3
InChIKeyNHUBIXGQLRPGBC-UHFFFAOYSA-N
MW270.47 g/mol
LogP4.16
Rot. Bonds4

About 2-methyl-4,6-bis(propan-2-ylsulfanyl)benzene-1,3-diamine

2-methyl-4,6-bis(propan-2-ylsulfanyl)benzene-1,3-diamine (PubChem CID 18676364) has the molecular formula C13H22N2S2 and a molecular weight of 270.47 g/mol. Its IUPAC name is 2-methyl-4,6-bis(propan-2-ylsulfanyl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-methyl-4,6-bis(propan-2-ylsulfanyl)benzene-1,3-diamine
PubChem CID18676364
Molecular FormulaC13H22N2S2
Molecular Weight270.47 g/mol
Exact Mass270.12
IUPAC Name2-methyl-4,6-bis(propan-2-ylsulfanyl)benzene-1,3-diamine
SMILESCc1c(N)c(SC(C)C)cc(SC(C)C)c1N
InChIInChI=1S/C13H22N2S2/c1-7(2)16-10-6-11(17-8(3)4)13(15)9(5)12(10)14/h6-8H,14-15H2,1-5H3
InChIKeyNHUBIXGQLRPGBC-UHFFFAOYSA-N
XLogP4.16
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.47
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,6-bis(propan-2-ylsulfanyl)benzene-1,3-diamine?
The IUPAC name of 2-methyl-4,6-bis(propan-2-ylsulfanyl)benzene-1,3-diamine (CID 18676364) is 2-methyl-4,6-bis(propan-2-ylsulfanyl)benzene-1,3-diamine.
What is the SMILES notation for 2-methyl-4,6-bis(propan-2-ylsulfanyl)benzene-1,3-diamine?
The canonical SMILES for 2-methyl-4,6-bis(propan-2-ylsulfanyl)benzene-1,3-diamine is Cc1c(N)c(SC(C)C)cc(SC(C)C)c1N.
What is the InChIKey of 2-methyl-4,6-bis(propan-2-ylsulfanyl)benzene-1,3-diamine?
The InChIKey is NHUBIXGQLRPGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S2/c1-7(2)16-10-6-11(17-8(3)4)13(15)9(5)12(10)14/h6-8H,14-15H2,1-5H3.
What are the key properties of 2-methyl-4,6-bis(propan-2-ylsulfanyl)benzene-1,3-diamine?
2-methyl-4,6-bis(propan-2-ylsulfanyl)benzene-1,3-diamine has a molecular weight of 270.47 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6-bis(propan-2-ylsulfanyl)benzene-1,3-diamine is sourced from PubChem (CID 18676364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).