2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline

C12H17N3O2S — CID 114236661

IUPAC2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline
SMILESCSC1CCN(c2ccc([N+](=O)[O-])cc2N)CC1
InChIInChI=1S/C12H17N3O2S/c1-18-10-4-6-14(7-5-10)12-3-2-9(15(16)17)8-11(12)13/h2-3,8,10H,4-7,13H2,1H3
InChIKeyRUROGYDMJIHQIF-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.51
Rot. Bonds3

About 2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline

2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline (PubChem CID 114236661) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline.

Molecular Properties

Compound Name2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline
PubChem CID114236661
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline
SMILESCSC1CCN(c2ccc([N+](=O)[O-])cc2N)CC1
InChIInChI=1S/C12H17N3O2S/c1-18-10-4-6-14(7-5-10)12-3-2-9(15(16)17)8-11(12)13/h2-3,8,10H,4-7,13H2,1H3
InChIKeyRUROGYDMJIHQIF-UHFFFAOYSA-N
XLogP2.51
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline
CID 55080250
2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide
CID 62506641
2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline
CID 171982408
5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393248
2-(2-methylmorpholin-4-yl)-5-nitroaniline
CID 55080390
1-(2-methyl-5-nitrophenyl)piperidin-4-amine
CID 62589225
[4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 58425640
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde
CID 103497725
4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile
CID 79675221
6-(4-methylsulfanylpiperidin-1-yl)-3-nitropyridin-2-amine
CID 114238626
2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81100488

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline?
The IUPAC name of 2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline (CID 114236661) is 2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline.
What is the SMILES notation for 2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline?
The canonical SMILES for 2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline is CSC1CCN(c2ccc([N+](=O)[O-])cc2N)CC1.
What is the InChIKey of 2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline?
The InChIKey is RUROGYDMJIHQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-18-10-4-6-14(7-5-10)12-3-2-9(15(16)17)8-11(12)13/h2-3,8,10H,4-7,13H2,1H3.
What are the key properties of 2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline?
2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline has a molecular weight of 267.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline is sourced from PubChem (CID 114236661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).