1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine

C14H20N2O2S — CID 80596058

IUPAC1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine
SMILESCC(NCC1CCCCS1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O2S/c1-11(15-10-14-4-2-3-9-19-14)12-5-7-13(8-6-12)16(17)18/h5-8,11,14-15H,2-4,9-10H2,1H3
InChIKeyIRVQWNZZCGLHFL-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.53
Rot. Bonds5

About 1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine

1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine (PubChem CID 80596058) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine
PubChem CID80596058
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine
SMILESCC(NCC1CCCCS1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O2S/c1-11(15-10-14-4-2-3-9-19-14)12-5-7-13(8-6-12)16(17)18/h5-8,11,14-15H,2-4,9-10H2,1H3
InChIKeyIRVQWNZZCGLHFL-UHFFFAOYSA-N
XLogP3.53
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80595105
1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107295342
1-(4-ethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80584060
3-[[1-(4-nitrophenyl)ethylamino]methyl]cyclopentan-1-ol
CID 103271362
1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600657
1-(3-chloro-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80594883
1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600440
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine
CID 60816936
1-cyclohexyl-N-[1-(4-nitrophenyl)ethyl]ethanamine
CID 62405360
N-[1-(4-nitrophenyl)ethyl]cyclopropanamine
CID 43297230
2-[1-(thian-2-ylmethylamino)ethyl]phenol
CID 80596152
N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
CID 43297240

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine?
The IUPAC name of 1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine (CID 80596058) is 1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine is CC(NCC1CCCCS1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine?
The InChIKey is IRVQWNZZCGLHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-11(15-10-14-4-2-3-9-19-14)12-5-7-13(8-6-12)16(17)18/h5-8,11,14-15H,2-4,9-10H2,1H3.
What are the key properties of 1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine?
1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine has a molecular weight of 280.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine is sourced from PubChem (CID 80596058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).