3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline

C16H24N2O2S — CID 80888408

IUPAC3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline
SMILESCCCNc1cccc(SC2CCCC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O2S/c1-3-10-17-14-8-5-9-15(16(14)18(19)20)21-13-7-4-6-12(2)11-13/h5,8-9,12-13,17H,3-4,6-7,10-11H2,1-2H3
InChIKeyBLTCAZXMZYLVTP-UHFFFAOYSA-N
MW308.45 g/mol
LogP5.09
Rot. Bonds6

About 3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline

3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline (PubChem CID 80888408) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline.

Molecular Properties

Compound Name3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline
PubChem CID80888408
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline
SMILESCCCNc1cccc(SC2CCCC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O2S/c1-3-10-17-14-8-5-9-15(16(14)18(19)20)21-13-7-4-6-12(2)11-13/h5,8-9,12-13,17H,3-4,6-7,10-11H2,1-2H3
InChIKeyBLTCAZXMZYLVTP-UHFFFAOYSA-N
XLogP5.09
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.45
LogP ≤ 55.09
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

3-cyclohexylsulfanyl-2-nitro-N-propylaniline
CID 80885473
3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
CID 115542654
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine
CID 64717794
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-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80821225
3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80835933
3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline
CID 107765784
3-(ethylamino)-N-(3-methylcyclopentyl)-2-nitrobenzamide
CID 114540515
2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol
CID 102875643
3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80827036

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline?
The IUPAC name of 3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline (CID 80888408) is 3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline.
What is the SMILES notation for 3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline?
The canonical SMILES for 3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline is CCCNc1cccc(SC2CCCC(C)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline?
The InChIKey is BLTCAZXMZYLVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-10-17-14-8-5-9-15(16(14)18(19)20)21-13-7-4-6-12(2)11-13/h5,8-9,12-13,17H,3-4,6-7,10-11H2,1-2H3.
What are the key properties of 3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline?
3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline has a molecular weight of 308.45 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline is sourced from PubChem (CID 80888408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).