4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol

C17H17NOS2 — CID 106953646

IUPAC4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol
SMILESCc1cc(NC(c2cccs2)c2cccs2)c(C)cc1O
InChIInChI=1S/C17H17NOS2/c1-11-10-14(19)12(2)9-13(11)18-17(15-5-3-7-20-15)16-6-4-8-21-16/h3-10,17-19H,1-2H3
InChIKeyCIKKMTRPTKPGDV-UHFFFAOYSA-N
MW315.46 g/mol
LogP5.33
Rot. Bonds4

About 4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol

4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol (PubChem CID 106953646) has the molecular formula C17H17NOS2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol.

Molecular Properties

Compound Name4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol
PubChem CID106953646
Molecular FormulaC17H17NOS2
Molecular Weight315.46 g/mol
Exact Mass315.08
IUPAC Name4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol
SMILESCc1cc(NC(c2cccs2)c2cccs2)c(C)cc1O
InChIInChI=1S/C17H17NOS2/c1-11-10-14(19)12(2)9-13(11)18-17(15-5-3-7-20-15)16-6-4-8-21-16/h3-10,17-19H,1-2H3
InChIKeyCIKKMTRPTKPGDV-UHFFFAOYSA-N
XLogP5.33
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.46
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline
CID 62871322
N-(dithiophen-2-ylmethyl)-2-methoxy-4-methylaniline
CID 60932474
4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol
CID 106953509
4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline
CID 43758835
4-(1,1-difluoropropan-2-ylamino)-2,5-dimethylphenol
CID 106953882
N-(dithiophen-2-ylmethyl)-2-ethylaniline
CID 43764558
2,5-dichloro-N-(dithiophen-2-ylmethyl)aniline
CID 43757202
2-chloro-N-(dithiophen-2-ylmethyl)-6-methylaniline
CID 66253055
2,4,6-trichloro-N-(dithiophen-2-ylmethyl)aniline
CID 43773694
2,5-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 103144969
4-bromo-N-(dithiophen-2-ylmethyl)-2-ethylaniline
CID 81287893
2,5-dimethyl-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 43765887

Frequently Asked Questions

What is the IUPAC name of 4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol?
The IUPAC name of 4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol (CID 106953646) is 4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol.
What is the SMILES notation for 4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol?
The canonical SMILES for 4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol is Cc1cc(NC(c2cccs2)c2cccs2)c(C)cc1O.
What is the InChIKey of 4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol?
The InChIKey is CIKKMTRPTKPGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS2/c1-11-10-14(19)12(2)9-13(11)18-17(15-5-3-7-20-15)16-6-4-8-21-16/h3-10,17-19H,1-2H3.
What are the key properties of 4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol?
4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol has a molecular weight of 315.46 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol is sourced from PubChem (CID 106953646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).