(4-ethylsulfanylphenyl)methanediamine

C9H14N2S — CID 116939199

IUPAC(4-ethylsulfanylphenyl)methanediamine
SMILESCCSc1ccc(C(N)N)cc1
InChIInChI=1S/C9H14N2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6,9H,2,10-11H2,1H3
InChIKeyPKFIYCHLUXTIGQ-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.71
Rot. Bonds3

About (4-ethylsulfanylphenyl)methanediamine

(4-ethylsulfanylphenyl)methanediamine (PubChem CID 116939199) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is (4-ethylsulfanylphenyl)methanediamine.

Molecular Properties

Compound Name(4-ethylsulfanylphenyl)methanediamine
PubChem CID116939199
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name(4-ethylsulfanylphenyl)methanediamine
SMILESCCSc1ccc(C(N)N)cc1
InChIInChI=1S/C9H14N2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6,9H,2,10-11H2,1H3
InChIKeyPKFIYCHLUXTIGQ-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
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

amino-(4-ethylsulfanylphenyl)methanol
CID 116939661
2-amino-2-(4-ethylsulfanylphenyl)ethanol
CID 77129802
1-(4-ethylsulfanylphenyl)-N',N'-dimethylmethanediamine
CID 116909120
(1S)-1-(4-ethylsulfanylphenyl)prop-2-en-1-amine
CID 171235699
2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol
CID 116942412
1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine
CID 116933128
1-(4-ethylsulfanylphenyl)-3-methylsulfanylpropan-1-amine
CID 116831553
1-[amino-(4-ethylsulfanylphenyl)methyl]cyclopropan-1-amine
CID 116947074
1-(4-ethylsulfanylphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 112518298
(4-ethoxyphenyl)-(4-ethylsulfanylphenyl)methanamine
CID 106848489
(4-ethylsulfanylphenyl)-(furan-3-yl)methanamine
CID 106848700
1-(4-ethylsulfanylphenyl)pent-4-en-1-amine
CID 106848528

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfanylphenyl)methanediamine?
The IUPAC name of (4-ethylsulfanylphenyl)methanediamine (CID 116939199) is (4-ethylsulfanylphenyl)methanediamine.
What is the SMILES notation for (4-ethylsulfanylphenyl)methanediamine?
The canonical SMILES for (4-ethylsulfanylphenyl)methanediamine is CCSc1ccc(C(N)N)cc1.
What is the InChIKey of (4-ethylsulfanylphenyl)methanediamine?
The InChIKey is PKFIYCHLUXTIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6,9H,2,10-11H2,1H3.
What are the key properties of (4-ethylsulfanylphenyl)methanediamine?
(4-ethylsulfanylphenyl)methanediamine has a molecular weight of 182.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfanylphenyl)methanediamine is sourced from PubChem (CID 116939199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).