4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine

C12H18N2S — CID 106425994

IUPAC4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine
SMILESC=CCSCCNc1ccc(C)c(N)c1
InChIInChI=1S/C12H18N2S/c1-3-7-15-8-6-14-11-5-4-10(2)12(13)9-11/h3-5,9,14H,1,6-8,13H2,2H3
InChIKeyPFVGDBXIEGOBPS-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.91
Rot. Bonds6

About 4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine

4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine (PubChem CID 106425994) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine
PubChem CID106425994
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine
SMILESC=CCSCCNc1ccc(C)c(N)c1
InChIInChI=1S/C12H18N2S/c1-3-7-15-8-6-14-11-5-4-10(2)12(13)9-11/h3-5,9,14H,1,6-8,13H2,2H3
InChIKeyPFVGDBXIEGOBPS-UHFFFAOYSA-N
XLogP2.91
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-prop-2-enylsulfanylethylamino)benzenesulfonamide
CID 106430171
4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline
CID 113412222
4-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 106429317
2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 106433213
1-N-(2-methoxyethyl)-4-methylbenzene-1,3-diamine
CID 62911609
5-bromo-N-(2-prop-2-enylsulfanylethyl)pyridin-3-amine
CID 103702794
4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine
CID 114187280
1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine
CID 62910379
3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline
CID 115881998
2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine
CID 106425908
2-amino-6-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425056
4-amino-2-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425113

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine?
The IUPAC name of 4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine (CID 106425994) is 4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine?
The canonical SMILES for 4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine is C=CCSCCNc1ccc(C)c(N)c1.
What is the InChIKey of 4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine?
The InChIKey is PFVGDBXIEGOBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-3-7-15-8-6-14-11-5-4-10(2)12(13)9-11/h3-5,9,14H,1,6-8,13H2,2H3.
What are the key properties of 4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine?
4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine has a molecular weight of 222.36 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine is sourced from PubChem (CID 106425994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).