4-methyl-3-N-propylsulfanylbenzene-1,3-diamine

C10H16N2S — CID 145497779

IUPAC4-methyl-3-N-propylsulfanylbenzene-1,3-diamine
SMILESCCCSNc1cc(N)ccc1C
InChIInChI=1S/C10H16N2S/c1-3-6-13-12-10-7-9(11)5-4-8(10)2/h4-5,7,12H,3,6,11H2,1-2H3
InChIKeyGAFFOTHMRMSWRT-UHFFFAOYSA-N
MW196.32 g/mol
LogP3.05
Rot. Bonds4

About 4-methyl-3-N-propylsulfanylbenzene-1,3-diamine

4-methyl-3-N-propylsulfanylbenzene-1,3-diamine (PubChem CID 145497779) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 4-methyl-3-N-propylsulfanylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-3-N-propylsulfanylbenzene-1,3-diamine
PubChem CID145497779
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name4-methyl-3-N-propylsulfanylbenzene-1,3-diamine
SMILESCCCSNc1cc(N)ccc1C
InChIInChI=1S/C10H16N2S/c1-3-6-13-12-10-7-9(11)5-4-8(10)2/h4-5,7,12H,3,6,11H2,1-2H3
InChIKeyGAFFOTHMRMSWRT-UHFFFAOYSA-N
XLogP3.05
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 53.05
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-(3-ethylpentan-3-yl)-4-methylbenzene-1,3-diamine
CID 65039934
4-methyl-3-N-(4-propylcyclohexyl)benzene-1,3-diamine
CID 55091365
N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide
CID 43615751
4-(propylsulfanylamino)sulfanylaniline
CID 123942102
4-methyl-3-N-propan-2-ylbenzene-1,3-diamine
CID 62590491
N-(5-amino-2-methylphenyl)-1-methylsulfonylmethanesulfonamide
CID 82839900
4-methyl-3-N-(3-methylbutyl)benzene-1,3-diamine
CID 62590495
N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61025006
3-N-cyclooctyl-4-methylbenzene-1,3-diamine
CID 62590310
4-methyl-3-N-(3-methylphenyl)benzene-1,3-diamine
CID 62588854
3-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-methylbenzene-1,3-diamine
CID 62977758
N'-(5-amino-2-methylphenyl)-N-propylpentanediamide
CID 120568724

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-N-propylsulfanylbenzene-1,3-diamine?
The IUPAC name of 4-methyl-3-N-propylsulfanylbenzene-1,3-diamine (CID 145497779) is 4-methyl-3-N-propylsulfanylbenzene-1,3-diamine.
What is the SMILES notation for 4-methyl-3-N-propylsulfanylbenzene-1,3-diamine?
The canonical SMILES for 4-methyl-3-N-propylsulfanylbenzene-1,3-diamine is CCCSNc1cc(N)ccc1C.
What is the InChIKey of 4-methyl-3-N-propylsulfanylbenzene-1,3-diamine?
The InChIKey is GAFFOTHMRMSWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c1-3-6-13-12-10-7-9(11)5-4-8(10)2/h4-5,7,12H,3,6,11H2,1-2H3.
What are the key properties of 4-methyl-3-N-propylsulfanylbenzene-1,3-diamine?
4-methyl-3-N-propylsulfanylbenzene-1,3-diamine has a molecular weight of 196.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-N-propylsulfanylbenzene-1,3-diamine is sourced from PubChem (CID 145497779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).