4-methyl-2,6-bis(methylsulfanyl)benzene-1,3-diamine;2-methyl-4-methylsulfanylbenzene-1,3-diamine

C17H26N4S3 — CID 88506042

IUPAC4-methyl-2,6-bis(methylsulfanyl)benzene-1,3-diamine;2-methyl-4-methylsulfanylbenzene-1,3-diamine
SMILESCSc1cc(C)c(N)c(SC)c1N.CSc1ccc(N)c(C)c1N
InChIInChI=1S/C9H14N2S2.C8H12N2S/c1-5-4-6(12-2)8(11)9(13-3)7(5)10;1-5-6(9)3-4-7(11-2)8(5)10/h4H,10-11H2,1-3H3;3-4H,9-10H2,1-2H3
InChIKeyLCIZDWPUVZAGRQ-UHFFFAOYSA-N
MW382.62 g/mol
LogP4.48
Rot. Bonds3

About 4-methyl-2,6-bis(methylsulfanyl)benzene-1,3-diamine;2-methyl-4-methylsulfanylbenzene-1,3-diamine

4-methyl-2,6-bis(methylsulfanyl)benzene-1,3-diamine;2-methyl-4-methylsulfanylbenzene-1,3-diamine (PubChem CID 88506042) has the molecular formula C17H26N4S3 and a molecular weight of 382.62 g/mol. Its IUPAC name is 4-methyl-2,6-bis(methylsulfanyl)benzene-1,3-diamine;2-methyl-4-methylsulfanylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-2,6-bis(methylsulfanyl)benzene-1,3-diamine;2-methyl-4-methylsulfanylbenzene-1,3-diamine
PubChem CID88506042
Molecular FormulaC17H26N4S3
Molecular Weight382.62 g/mol
Exact Mass382.13
IUPAC Name4-methyl-2,6-bis(methylsulfanyl)benzene-1,3-diamine;2-methyl-4-methylsulfanylbenzene-1,3-diamine
SMILESCSc1cc(C)c(N)c(SC)c1N.CSc1ccc(N)c(C)c1N
InChIInChI=1S/C9H14N2S2.C8H12N2S/c1-5-4-6(12-2)8(11)9(13-3)7(5)10;1-5-6(9)3-4-7(11-2)8(5)10/h4H,10-11H2,1-3H3;3-4H,9-10H2,1-2H3
InChIKeyLCIZDWPUVZAGRQ-UHFFFAOYSA-N
XLogP4.48
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-bis(methylsulfanyl)benzene-1,3-diamine;2-methyl-4-methylsulfanylbenzene-1,3-diamine?
The IUPAC name of 4-methyl-2,6-bis(methylsulfanyl)benzene-1,3-diamine;2-methyl-4-methylsulfanylbenzene-1,3-diamine (CID 88506042) is 4-methyl-2,6-bis(methylsulfanyl)benzene-1,3-diamine;2-methyl-4-methylsulfanylbenzene-1,3-diamine.
What is the SMILES notation for 4-methyl-2,6-bis(methylsulfanyl)benzene-1,3-diamine;2-methyl-4-methylsulfanylbenzene-1,3-diamine?
The canonical SMILES for 4-methyl-2,6-bis(methylsulfanyl)benzene-1,3-diamine;2-methyl-4-methylsulfanylbenzene-1,3-diamine is CSc1cc(C)c(N)c(SC)c1N.CSc1ccc(N)c(C)c1N.
What is the InChIKey of 4-methyl-2,6-bis(methylsulfanyl)benzene-1,3-diamine;2-methyl-4-methylsulfanylbenzene-1,3-diamine?
The InChIKey is LCIZDWPUVZAGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S2.C8H12N2S/c1-5-4-6(12-2)8(11)9(13-3)7(5)10;1-5-6(9)3-4-7(11-2)8(5)10/h4H,10-11H2,1-3H3;3-4H,9-10H2,1-2H3.
What are the key properties of 4-methyl-2,6-bis(methylsulfanyl)benzene-1,3-diamine;2-methyl-4-methylsulfanylbenzene-1,3-diamine?
4-methyl-2,6-bis(methylsulfanyl)benzene-1,3-diamine;2-methyl-4-methylsulfanylbenzene-1,3-diamine has a molecular weight of 382.62 g/mol, XLogP of 4.48, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-bis(methylsulfanyl)benzene-1,3-diamine;2-methyl-4-methylsulfanylbenzene-1,3-diamine is sourced from PubChem (CID 88506042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).