3-N-[(4-methylthiophen-3-yl)methyl]benzene-1,3-diamine

C12H14N2S — CID 22245339

IUPAC3-N-[(4-methylthiophen-3-yl)methyl]benzene-1,3-diamine
SMILESCc1cscc1CNc1cccc(N)c1
InChIInChI=1S/C12H14N2S/c1-9-7-15-8-10(9)6-14-12-4-2-3-11(13)5-12/h2-5,7-8,14H,6,13H2,1H3
InChIKeyBMRLGRHVIAPINF-UHFFFAOYSA-N
MW218.33 g/mol
LogP3.25
Rot. Bonds3

About 3-N-[(4-methylthiophen-3-yl)methyl]benzene-1,3-diamine

3-N-[(4-methylthiophen-3-yl)methyl]benzene-1,3-diamine (PubChem CID 22245339) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is 3-N-[(4-methylthiophen-3-yl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(4-methylthiophen-3-yl)methyl]benzene-1,3-diamine
PubChem CID22245339
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC Name3-N-[(4-methylthiophen-3-yl)methyl]benzene-1,3-diamine
SMILESCc1cscc1CNc1cccc(N)c1
InChIInChI=1S/C12H14N2S/c1-9-7-15-8-10(9)6-14-12-4-2-3-11(13)5-12/h2-5,7-8,14H,6,13H2,1H3
InChIKeyBMRLGRHVIAPINF-UHFFFAOYSA-N
XLogP3.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-methylthiophen-3-yl)methyl]benzene-1,3-diamine?
The IUPAC name of 3-N-[(4-methylthiophen-3-yl)methyl]benzene-1,3-diamine (CID 22245339) is 3-N-[(4-methylthiophen-3-yl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[(4-methylthiophen-3-yl)methyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[(4-methylthiophen-3-yl)methyl]benzene-1,3-diamine is Cc1cscc1CNc1cccc(N)c1.
What is the InChIKey of 3-N-[(4-methylthiophen-3-yl)methyl]benzene-1,3-diamine?
The InChIKey is BMRLGRHVIAPINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-9-7-15-8-10(9)6-14-12-4-2-3-11(13)5-12/h2-5,7-8,14H,6,13H2,1H3.
What are the key properties of 3-N-[(4-methylthiophen-3-yl)methyl]benzene-1,3-diamine?
3-N-[(4-methylthiophen-3-yl)methyl]benzene-1,3-diamine has a molecular weight of 218.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-methylthiophen-3-yl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 22245339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).