N'-(4-methylsulfanylphenyl)methanediamine

C8H12N2S — CID 115225438

IUPACN'-(4-methylsulfanylphenyl)methanediamine
SMILESCSc1ccc(NCN)cc1
InChIInChI=1S/C8H12N2S/c1-11-8-4-2-7(3-5-8)10-6-9/h2-5,10H,6,9H2,1H3
InChIKeyCLCJPFQCKVBJHN-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.74
Rot. Bonds3

About N'-(4-methylsulfanylphenyl)methanediamine

N'-(4-methylsulfanylphenyl)methanediamine (PubChem CID 115225438) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is N'-(4-methylsulfanylphenyl)methanediamine.

Molecular Properties

Compound NameN'-(4-methylsulfanylphenyl)methanediamine
PubChem CID115225438
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC NameN'-(4-methylsulfanylphenyl)methanediamine
SMILESCSc1ccc(NCN)cc1
InChIInChI=1S/C8H12N2S/c1-11-8-4-2-7(3-5-8)10-6-9/h2-5,10H,6,9H2,1H3
InChIKeyCLCJPFQCKVBJHN-UHFFFAOYSA-N
XLogP1.74
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 15686149
2,2-dimethyl-N'-(4-methylsulfanylphenyl)butane-1,4-diamine
CID 115204721
2-(4-methylsulfanylanilino)acetonitrile
CID 28573203
N'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107440975
(2S)-1-(4-methylsulfanylanilino)propan-2-ol
CID 93345415
N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 114525043
4-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline;hydrochloride
CID 155819299
2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid
CID 104643663
4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide
CID 115157210
2-ethyl-N-methyl-N'-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 115254806
N'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide
CID 77061906
3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine
CID 116925151

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylsulfanylphenyl)methanediamine?
The IUPAC name of N'-(4-methylsulfanylphenyl)methanediamine (CID 115225438) is N'-(4-methylsulfanylphenyl)methanediamine.
What is the SMILES notation for N'-(4-methylsulfanylphenyl)methanediamine?
The canonical SMILES for N'-(4-methylsulfanylphenyl)methanediamine is CSc1ccc(NCN)cc1.
What is the InChIKey of N'-(4-methylsulfanylphenyl)methanediamine?
The InChIKey is CLCJPFQCKVBJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-11-8-4-2-7(3-5-8)10-6-9/h2-5,10H,6,9H2,1H3.
What are the key properties of N'-(4-methylsulfanylphenyl)methanediamine?
N'-(4-methylsulfanylphenyl)methanediamine has a molecular weight of 168.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylsulfanylphenyl)methanediamine is sourced from PubChem (CID 115225438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).