2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine

C15H18N2S — CID 62840971

IUPAC2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine
SMILESCc1cc(NC2CCCc3sccc32)ccc1N
InChIInChI=1S/C15H18N2S/c1-10-9-11(5-6-13(10)16)17-14-3-2-4-15-12(14)7-8-18-15/h5-9,14,17H,2-4,16H2,1H3
InChIKeyDUWFTYMQEGBEDT-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.13
Rot. Bonds2

About 2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine

2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine (PubChem CID 62840971) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine
PubChem CID62840971
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine
SMILESCc1cc(NC2CCCc3sccc32)ccc1N
InChIInChI=1S/C15H18N2S/c1-10-9-11(5-6-13(10)16)17-14-3-2-4-15-12(14)7-8-18-15/h5-9,14,17H,2-4,16H2,1H3
InChIKeyDUWFTYMQEGBEDT-UHFFFAOYSA-N
XLogP4.13
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine
CID 62840454
4-methyl-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
CID 62840451
N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122390
N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840365
1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone
CID 114468225
2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687344
N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82761829
N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841936
5-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80824547
2-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzonitrile
CID 55121857
N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122146
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid
CID 62841761

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine?
The IUPAC name of 2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine (CID 62840971) is 2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine?
The canonical SMILES for 2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine is Cc1cc(NC2CCCc3sccc32)ccc1N.
What is the InChIKey of 2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine?
The InChIKey is DUWFTYMQEGBEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-10-9-11(5-6-13(10)16)17-14-3-2-4-15-12(14)7-8-18-15/h5-9,14,17H,2-4,16H2,1H3.
What are the key properties of 2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine?
2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine has a molecular weight of 258.39 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine is sourced from PubChem (CID 62840971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).