2,4-diamino-3-ethyl-6-methylnaphthalene-1-thiol

C13H16N2S — CID 147220130

IUPAC2,4-diamino-3-ethyl-6-methylnaphthalene-1-thiol
SMILESCCc1c(N)c(S)c2ccc(C)cc2c1N
InChIInChI=1S/C13H16N2S/c1-3-8-11(14)10-6-7(2)4-5-9(10)13(16)12(8)15/h4-6,16H,3,14-15H2,1-2H3
InChIKeyCGXDLYLQCGEXRF-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.16
Rot. Bonds1

About 2,4-diamino-3-ethyl-6-methylnaphthalene-1-thiol

2,4-diamino-3-ethyl-6-methylnaphthalene-1-thiol (PubChem CID 147220130) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2,4-diamino-3-ethyl-6-methylnaphthalene-1-thiol.

Molecular Properties

Compound Name2,4-diamino-3-ethyl-6-methylnaphthalene-1-thiol
PubChem CID147220130
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name2,4-diamino-3-ethyl-6-methylnaphthalene-1-thiol
SMILESCCc1c(N)c(S)c2ccc(C)cc2c1N
InChIInChI=1S/C13H16N2S/c1-3-8-11(14)10-6-7(2)4-5-9(10)13(16)12(8)15/h4-6,16H,3,14-15H2,1-2H3
InChIKeyCGXDLYLQCGEXRF-UHFFFAOYSA-N
XLogP3.16
TPSA52.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

10-ethyl-6-methyl-1,2,3,4-tetrahydroanthracen-9-amine
CID 142048719
2-methylphenanthrene-9,10-dithiol
CID 171785822
2-ethyl-5-methyl-1-benzofuran-3-amine
CID 82372673
1-ethyl-2,6-dimethylnaphthalene
CID 20601360
2,6-dimethyl-9,10-dimethylideneanthracene
CID 140827331
1-ethyl-7-methylnaphthalene
CID 12778771
2-ethyl-5-methylbenzenethiol
CID 91873863
1-ethyl-3-methylbenzene;methanamine
CID 167447790
ethane;1-ethyl-7-methylnaphthalene
CID 91014752
ethane;6-methylphenanthren-3-amine
CID 144939359
2-amino-3,4,5-triethylbenzenethiol
CID 134347256
3,4-diethyl-6-methylisoquinoline
CID 71723955

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-3-ethyl-6-methylnaphthalene-1-thiol?
The IUPAC name of 2,4-diamino-3-ethyl-6-methylnaphthalene-1-thiol (CID 147220130) is 2,4-diamino-3-ethyl-6-methylnaphthalene-1-thiol.
What is the SMILES notation for 2,4-diamino-3-ethyl-6-methylnaphthalene-1-thiol?
The canonical SMILES for 2,4-diamino-3-ethyl-6-methylnaphthalene-1-thiol is CCc1c(N)c(S)c2ccc(C)cc2c1N.
What is the InChIKey of 2,4-diamino-3-ethyl-6-methylnaphthalene-1-thiol?
The InChIKey is CGXDLYLQCGEXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-3-8-11(14)10-6-7(2)4-5-9(10)13(16)12(8)15/h4-6,16H,3,14-15H2,1-2H3.
What are the key properties of 2,4-diamino-3-ethyl-6-methylnaphthalene-1-thiol?
2,4-diamino-3-ethyl-6-methylnaphthalene-1-thiol has a molecular weight of 232.35 g/mol, XLogP of 3.16, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-3-ethyl-6-methylnaphthalene-1-thiol is sourced from PubChem (CID 147220130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).