4-propylsulfanylbenzene-1,2-diamine

C9H14N2S — CID 3017084

IUPAC4-propylsulfanylbenzene-1,2-diamine
SMILESCCCSc1ccc(N)c(N)c1
InChIInChI=1S/C9H14N2S/c1-2-5-12-7-3-4-8(10)9(11)6-7/h3-4,6H,2,5,10-11H2,1H3
InChIKeyYXXYBJDTATZCOJ-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.35
Rot. Bonds3

About 4-propylsulfanylbenzene-1,2-diamine

4-propylsulfanylbenzene-1,2-diamine (PubChem CID 3017084) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 4-propylsulfanylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-propylsulfanylbenzene-1,2-diamine
PubChem CID3017084
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name4-propylsulfanylbenzene-1,2-diamine
SMILESCCCSc1ccc(N)c(N)c1
InChIInChI=1S/C9H14N2S/c1-2-5-12-7-3-4-8(10)9(11)6-7/h3-4,6H,2,5,10-11H2,1H3
InChIKeyYXXYBJDTATZCOJ-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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Related Compounds

2-chloro-4-propylsulfanylaniline
CID 79150326
2-methoxy-5-propylsulfanylaniline
CID 97035009
N-(2-amino-4-propylsulfanylphenyl)hydroxylamine
CID 130351484
2-ethoxy-4-propylsulfanylaniline
CID 63677395
2-propylsulfanylbenzene-1,4-diamine
CID 22749922
3-(3,4-diaminophenyl)sulfanylpropyl-methyl-methylideneazanium
CID 138618288
1,2-dimethyl-4-propylsulfanylbenzene
CID 130694880
N-(2-amino-5-propylsulfanylphenyl)-4-iodobenzamide
CID 43549022
2-chloro-4-pentylsulfanylaniline
CID 79149939
3-methyl-5-propylsulfanylaniline
CID 112648741
(3-aminophenyl)-(4-propylsulfanylphenyl)methanone
CID 82073302
4-(4-ethylphenyl)sulfanylbenzene-1,2-diamine
CID 91880178

Frequently Asked Questions

What is the IUPAC name of 4-propylsulfanylbenzene-1,2-diamine?
The IUPAC name of 4-propylsulfanylbenzene-1,2-diamine (CID 3017084) is 4-propylsulfanylbenzene-1,2-diamine.
What is the SMILES notation for 4-propylsulfanylbenzene-1,2-diamine?
The canonical SMILES for 4-propylsulfanylbenzene-1,2-diamine is CCCSc1ccc(N)c(N)c1.
What is the InChIKey of 4-propylsulfanylbenzene-1,2-diamine?
The InChIKey is YXXYBJDTATZCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-2-5-12-7-3-4-8(10)9(11)6-7/h3-4,6H,2,5,10-11H2,1H3.
What are the key properties of 4-propylsulfanylbenzene-1,2-diamine?
4-propylsulfanylbenzene-1,2-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 4-propylsulfanylbenzene-1,2-diamine is sourced from PubChem (CID 3017084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).