2-methylbenzene-1,4-diamine;sulfane

C7H12N2S — CID 174900310

IUPAC2-methylbenzene-1,4-diamine;sulfane
SMILESCc1cc(N)ccc1N.S
InChIInChI=1S/C7H10N2.H2S/c1-5-4-6(8)2-3-7(5)9;/h2-4H,8-9H2,1H3;1H2
InChIKeyDKUGOQRWNDKJQB-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.27
Rot. Bonds

About 2-methylbenzene-1,4-diamine;sulfane

2-methylbenzene-1,4-diamine;sulfane (PubChem CID 174900310) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-methylbenzene-1,4-diamine;sulfane.

Molecular Properties

Compound Name2-methylbenzene-1,4-diamine;sulfane
PubChem CID174900310
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name2-methylbenzene-1,4-diamine;sulfane
SMILESCc1cc(N)ccc1N.S
InChIInChI=1S/C7H10N2.H2S/c1-5-4-6(8)2-3-7(5)9;/h2-4H,8-9H2,1H3;1H2
InChIKeyDKUGOQRWNDKJQB-UHFFFAOYSA-N
XLogP1.27
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-aminophenol;2-methylbenzene-1,4-diamine
CID 160894868
4-(4-amino-3-methylphenyl)benzene-1,3-diamine
CID 22061960
2-methylbenzene-1,4-diamine;nitrobenzene
CID 174411742
4-methylbenzene-1,3-diamine
CID 159171817
4-[4-(4-amino-3-methylphenyl)phenyl]-2-methylaniline
CID 57313034
bis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate
CID 67544353
2-methylaniline;2-methylbenzene-1,4-diamine;2-methyl-4-phenyldiazenylaniline
CID 159282713
4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium
CID 159328687
1-N-iodo-2-methylbenzene-1,4-diamine
CID 163574989
CID 88874931
CID 88874931
4-[(4-amino-2-methylphenyl)diazenyl]-3-methylaniline
CID 21443876
azane;4-bromo-2-methylaniline
CID 175038668

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,4-diamine;sulfane?
The IUPAC name of 2-methylbenzene-1,4-diamine;sulfane (CID 174900310) is 2-methylbenzene-1,4-diamine;sulfane.
What is the SMILES notation for 2-methylbenzene-1,4-diamine;sulfane?
The canonical SMILES for 2-methylbenzene-1,4-diamine;sulfane is Cc1cc(N)ccc1N.S.
What is the InChIKey of 2-methylbenzene-1,4-diamine;sulfane?
The InChIKey is DKUGOQRWNDKJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.H2S/c1-5-4-6(8)2-3-7(5)9;/h2-4H,8-9H2,1H3;1H2.
What are the key properties of 2-methylbenzene-1,4-diamine;sulfane?
2-methylbenzene-1,4-diamine;sulfane has a molecular weight of 156.25 g/mol, XLogP of 1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,4-diamine;sulfane is sourced from PubChem (CID 174900310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).