4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine

C12H18N2S — CID 83838964

IUPAC4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine
SMILESCN(c1ccc(N)cc1)C1CCSCC1
InChIInChI=1S/C12H18N2S/c1-14(12-6-8-15-9-7-12)11-4-2-10(13)3-5-11/h2-5,12H,6-9,13H2,1H3
InChIKeyXONJGFVFVQDDIZ-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.60
Rot. Bonds2

About 4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine

4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine (PubChem CID 83838964) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine
PubChem CID83838964
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine
SMILESCN(c1ccc(N)cc1)C1CCSCC1
InChIInChI=1S/C12H18N2S/c1-14(12-6-8-15-9-7-12)11-4-2-10(13)3-5-11/h2-5,12H,6-9,13H2,1H3
InChIKeyXONJGFVFVQDDIZ-UHFFFAOYSA-N
XLogP2.60
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-methyl-4-N-[(3R)-thiolan-3-yl]benzene-1,4-diamine
CID 93278897
2-N-methyl-2-N-(thian-4-yl)benzene-1,2-diamine
CID 83838961
N-[4-(2-aminoethyl)phenyl]-N-methylthiolan-3-amine
CID 63784257
4-N-(3,4-dimethylcyclohexyl)-4-N-methylbenzene-1,4-diamine
CID 64737972
N-[4-(2-aminobutyl)phenyl]-N-methylthiolan-3-amine
CID 63785146
4-[methyl(thiolan-3-yl)amino]benzaldehyde
CID 43296832
4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 43296414
6-[(1S)-1-aminoethyl]-N-methyl-N-(thiolan-3-yl)pyridin-3-amine
CID 83122062
3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea
CID 43469117
4-methylaniline;N-methylthian-4-amine
CID 70160608
3-N-methyl-5-propan-2-yloxy-3-N-(thiolan-3-yl)benzene-1,3-diamine
CID 80722163
2-N-methyl-2-N-(thiolan-3-yl)pyrimidine-2,5-diamine
CID 61145624

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine (CID 83838964) is 4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine is CN(c1ccc(N)cc1)C1CCSCC1.
What is the InChIKey of 4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine?
The InChIKey is XONJGFVFVQDDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-14(12-6-8-15-9-7-12)11-4-2-10(13)3-5-11/h2-5,12H,6-9,13H2,1H3.
What are the key properties of 4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine?
4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine has a molecular weight of 222.36 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine is sourced from PubChem (CID 83838964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).