3-cyclohexylsulfanyl-2-nitro-N-propylaniline

C15H22N2O2S — CID 80885473

IUPAC3-cyclohexylsulfanyl-2-nitro-N-propylaniline
SMILESCCCNc1cccc(SC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O2S/c1-2-11-16-13-9-6-10-14(15(13)17(18)19)20-12-7-4-3-5-8-12/h6,9-10,12,16H,2-5,7-8,11H2,1H3
InChIKeyLVLXRYKBRRYFAV-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.84
Rot. Bonds6

About 3-cyclohexylsulfanyl-2-nitro-N-propylaniline

3-cyclohexylsulfanyl-2-nitro-N-propylaniline (PubChem CID 80885473) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-cyclohexylsulfanyl-2-nitro-N-propylaniline.

Molecular Properties

Compound Name3-cyclohexylsulfanyl-2-nitro-N-propylaniline
PubChem CID80885473
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name3-cyclohexylsulfanyl-2-nitro-N-propylaniline
SMILESCCCNc1cccc(SC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O2S/c1-2-11-16-13-9-6-10-14(15(13)17(18)19)20-12-7-4-3-5-8-12/h6,9-10,12,16H,2-5,7-8,11H2,1H3
InChIKeyLVLXRYKBRRYFAV-UHFFFAOYSA-N
XLogP4.84
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.84
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'}

Analyze 3-cyclohexylsulfanyl-2-nitro-N-propylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline
CID 80888408
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80821225
3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80775484
3-butylsulfanyl-2-nitro-N-propylaniline
CID 80883975
3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline
CID 107765784
6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 80886211
3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80827036
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline
CID 104604994
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
CID 80893135
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
CID 115384361
2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylsulfanyl-2-nitro-N-propylaniline?
The IUPAC name of 3-cyclohexylsulfanyl-2-nitro-N-propylaniline (CID 80885473) is 3-cyclohexylsulfanyl-2-nitro-N-propylaniline.
What is the SMILES notation for 3-cyclohexylsulfanyl-2-nitro-N-propylaniline?
The canonical SMILES for 3-cyclohexylsulfanyl-2-nitro-N-propylaniline is CCCNc1cccc(SC2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-cyclohexylsulfanyl-2-nitro-N-propylaniline?
The InChIKey is LVLXRYKBRRYFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-11-16-13-9-6-10-14(15(13)17(18)19)20-12-7-4-3-5-8-12/h6,9-10,12,16H,2-5,7-8,11H2,1H3.
What are the key properties of 3-cyclohexylsulfanyl-2-nitro-N-propylaniline?
3-cyclohexylsulfanyl-2-nitro-N-propylaniline has a molecular weight of 294.42 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylsulfanyl-2-nitro-N-propylaniline is sourced from PubChem (CID 80885473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).