2-(4-methylsulfanylphenyl)propane-1,3-diamine

C10H16N2S — CID 54176621

IUPAC2-(4-methylsulfanylphenyl)propane-1,3-diamine
SMILESCSc1ccc(C(CN)CN)cc1
InChIInChI=1S/C10H16N2S/c1-13-10-4-2-8(3-5-10)9(6-11)7-12/h2-5,9H,6-7,11-12H2,1H3
InChIKeyOYVKVXVFMSBMHA-UHFFFAOYSA-N
MW196.32 g/mol
LogP1.41
Rot. Bonds4

About 2-(4-methylsulfanylphenyl)propane-1,3-diamine

2-(4-methylsulfanylphenyl)propane-1,3-diamine (PubChem CID 54176621) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)propane-1,3-diamine.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)propane-1,3-diamine
PubChem CID54176621
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name2-(4-methylsulfanylphenyl)propane-1,3-diamine
SMILESCSc1ccc(C(CN)CN)cc1
InChIInChI=1S/C10H16N2S/c1-13-10-4-2-8(3-5-10)9(6-11)7-12/h2-5,9H,6-7,11-12H2,1H3
InChIKeyOYVKVXVFMSBMHA-UHFFFAOYSA-N
XLogP1.41
TPSA52.04 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 ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene
CID 15747198
3-(4-methylsulfanylphenyl)pentanedioic acid
CID 175520589
3-methylsulfanyl-1-(4-methylsulfanylphenyl)propan-1-amine
CID 116831551
(1S)-1-(4-methylsulfanylphenyl)ethanamine;hydrochloride
CID 53484788
(1R)-3-fluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride
CID 171212727
3-methyl-4-(4-methylsulfanylphenyl)pentan-1-amine
CID 83935932
(4-bromophenyl)-(4-methylsulfanylphenyl)methanamine
CID 79214742
N-methyl-N-(2-methylpropyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 43271958
N-methyl-1-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 116960272
(4-methylsulfanylphenyl)-(2,4,5-trifluorophenyl)methanamine
CID 103302099
2-(4-methoxyphenyl)propane-1,3-diamine
CID 20546608
[3-(aminomethyl)phenyl]-(4-methylsulfanylphenyl)methanamine
CID 116936981

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)propane-1,3-diamine?
The IUPAC name of 2-(4-methylsulfanylphenyl)propane-1,3-diamine (CID 54176621) is 2-(4-methylsulfanylphenyl)propane-1,3-diamine.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)propane-1,3-diamine?
The canonical SMILES for 2-(4-methylsulfanylphenyl)propane-1,3-diamine is CSc1ccc(C(CN)CN)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)propane-1,3-diamine?
The InChIKey is OYVKVXVFMSBMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c1-13-10-4-2-8(3-5-10)9(6-11)7-12/h2-5,9H,6-7,11-12H2,1H3.
What are the key properties of 2-(4-methylsulfanylphenyl)propane-1,3-diamine?
2-(4-methylsulfanylphenyl)propane-1,3-diamine has a molecular weight of 196.32 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)propane-1,3-diamine is sourced from PubChem (CID 54176621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).