2-propylsulfanylbenzene-1,4-diamine

C9H14N2S — CID 22749922

IUPAC2-propylsulfanylbenzene-1,4-diamine
SMILESCCCSc1cc(N)ccc1N
InChIInChI=1S/C9H14N2S/c1-2-5-12-9-6-7(10)3-4-8(9)11/h3-4,6H,2,5,10-11H2,1H3
InChIKeyGFZXZHYOQPTQIM-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.35
Rot. Bonds3

About 2-propylsulfanylbenzene-1,4-diamine

2-propylsulfanylbenzene-1,4-diamine (PubChem CID 22749922) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 2-propylsulfanylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-propylsulfanylbenzene-1,4-diamine
PubChem CID22749922
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name2-propylsulfanylbenzene-1,4-diamine
SMILESCCCSc1cc(N)ccc1N
InChIInChI=1S/C9H14N2S/c1-2-5-12-9-6-7(10)3-4-8(9)11/h3-4,6H,2,5,10-11H2,1H3
InChIKeyGFZXZHYOQPTQIM-UHFFFAOYSA-N
XLogP2.35
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-propylsulfanylbenzene-1,4-diamine?
The IUPAC name of 2-propylsulfanylbenzene-1,4-diamine (CID 22749922) is 2-propylsulfanylbenzene-1,4-diamine.
What is the SMILES notation for 2-propylsulfanylbenzene-1,4-diamine?
The canonical SMILES for 2-propylsulfanylbenzene-1,4-diamine is CCCSc1cc(N)ccc1N.
What is the InChIKey of 2-propylsulfanylbenzene-1,4-diamine?
The InChIKey is GFZXZHYOQPTQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-2-5-12-9-6-7(10)3-4-8(9)11/h3-4,6H,2,5,10-11H2,1H3.
What are the key properties of 2-propylsulfanylbenzene-1,4-diamine?
2-propylsulfanylbenzene-1,4-diamine has a molecular weight of 182.29 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanylbenzene-1,4-diamine is sourced from PubChem (CID 22749922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).