4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine

C15H18N2S — CID 62840454

IUPAC4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine
SMILESCc1ccc(N)cc1NC1CCCc2sccc21
InChIInChI=1S/C15H18N2S/c1-10-5-6-11(16)9-14(10)17-13-3-2-4-15-12(13)7-8-18-15/h5-9,13,17H,2-4,16H2,1H3
InChIKeyJZHHBQJPPSVHQY-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.13
Rot. Bonds2

About 4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine

4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine (PubChem CID 62840454) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine
PubChem CID62840454
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine
SMILESCc1ccc(N)cc1NC1CCCc2sccc21
InChIInChI=1S/C15H18N2S/c1-10-5-6-11(16)9-14(10)17-13-3-2-4-15-12(13)7-8-18-15/h5-9,13,17H,2-4,16H2,1H3
InChIKeyJZHHBQJPPSVHQY-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

N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840365
4-methyl-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
CID 62840451
2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine
CID 62840971
N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122146
N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82761829
6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine
CID 106948032
4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide
CID 62845288
2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine
CID 62841665
5-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80824547
4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine
CID 64588910
4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,7-diamine
CID 65336937
N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841050

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine?
The IUPAC name of 4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine (CID 62840454) is 4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine?
The canonical SMILES for 4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine is Cc1ccc(N)cc1NC1CCCc2sccc21.
What is the InChIKey of 4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine?
The InChIKey is JZHHBQJPPSVHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-10-5-6-11(16)9-14(10)17-13-3-2-4-15-12(13)7-8-18-15/h5-9,13,17H,2-4,16H2,1H3.
What are the key properties of 4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine?
4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-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 4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 62840454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).