4,6-diamino-5-ethyl-2-methylbenzene-1,3-dithiol

C9H14N2S2 — CID 123643667

IUPAC4,6-diamino-5-ethyl-2-methylbenzene-1,3-dithiol
SMILESCCc1c(N)c(S)c(C)c(S)c1N
InChIInChI=1S/C9H14N2S2/c1-3-5-6(10)8(12)4(2)9(13)7(5)11/h12-13H,3,10-11H2,1-2H3
InChIKeyJQZSLVGTJHAETH-UHFFFAOYSA-N
MW214.36 g/mol
LogP2.30
Rot. Bonds1

About 4,6-diamino-5-ethyl-2-methylbenzene-1,3-dithiol

4,6-diamino-5-ethyl-2-methylbenzene-1,3-dithiol (PubChem CID 123643667) has the molecular formula C9H14N2S2 and a molecular weight of 214.36 g/mol. Its IUPAC name is 4,6-diamino-5-ethyl-2-methylbenzene-1,3-dithiol.

Molecular Properties

Compound Name4,6-diamino-5-ethyl-2-methylbenzene-1,3-dithiol
PubChem CID123643667
Molecular FormulaC9H14N2S2
Molecular Weight214.36 g/mol
Exact Mass214.06
IUPAC Name4,6-diamino-5-ethyl-2-methylbenzene-1,3-dithiol
SMILESCCc1c(N)c(S)c(C)c(S)c1N
InChIInChI=1S/C9H14N2S2/c1-3-5-6(10)8(12)4(2)9(13)7(5)11/h12-13H,3,10-11H2,1-2H3
InChIKeyJQZSLVGTJHAETH-UHFFFAOYSA-N
XLogP2.30
TPSA52.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-diethyl-3,6-dimethylbenzene-1,2-diamine
CID 174838412
2,4-diamino-3-ethyl-6-methylnaphthalene-1-thiol
CID 147220130
2,5-diamino-3,6-dimethylbenzene-1,4-dithiol;dihydrochloride
CID 174598456
2,4,6-triethyl-3-methyl-5-phosphanylaniline
CID 142461641
2,4-diamino-3,5-diethylbenzenethiol
CID 150249754
1-ethyl-4-(fluoromethyl)-2,3,5,6-tetramethylbenzene;fluoromethane
CID 91195776
1-ethyl-2,3,5,6-tetramethyl-4-[(2,3,4,5,6-pentamethylphenyl)methyl]benzene
CID 20685020
2-amino-3,4,5-triethylbenzenethiol
CID 134347256
5-ethyl-4,6-bis(ethylsulfanyl)-2-methylbenzene-1,3-diamine
CID 18676367
4-ethyl-3,5-dimethyl-1H-pyrrole-2-thiol
CID 130010160
3-ethyl-2,5-dimethylbenzene-1,4-diamine;hydrochloride
CID 87710202
2-ethyl-3,4,5-trimethyl-6-phenylbenzenethiol
CID 140644848

Frequently Asked Questions

What is the IUPAC name of 4,6-diamino-5-ethyl-2-methylbenzene-1,3-dithiol?
The IUPAC name of 4,6-diamino-5-ethyl-2-methylbenzene-1,3-dithiol (CID 123643667) is 4,6-diamino-5-ethyl-2-methylbenzene-1,3-dithiol.
What is the SMILES notation for 4,6-diamino-5-ethyl-2-methylbenzene-1,3-dithiol?
The canonical SMILES for 4,6-diamino-5-ethyl-2-methylbenzene-1,3-dithiol is CCc1c(N)c(S)c(C)c(S)c1N.
What is the InChIKey of 4,6-diamino-5-ethyl-2-methylbenzene-1,3-dithiol?
The InChIKey is JQZSLVGTJHAETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S2/c1-3-5-6(10)8(12)4(2)9(13)7(5)11/h12-13H,3,10-11H2,1-2H3.
What are the key properties of 4,6-diamino-5-ethyl-2-methylbenzene-1,3-dithiol?
4,6-diamino-5-ethyl-2-methylbenzene-1,3-dithiol has a molecular weight of 214.36 g/mol, XLogP of 2.30, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diamino-5-ethyl-2-methylbenzene-1,3-dithiol is sourced from PubChem (CID 123643667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).