S-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine

C14H21N3O2S — CID 142622471

IUPACS-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine
SMILESCC1CCC(CNc2ccc(SN)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H21N3O2S/c1-10-2-4-11(5-3-10)9-16-13-7-6-12(20-15)8-14(13)17(18)19/h6-8,10-11,16H,2-5,9,15H2,1H3
InChIKeyJGBXMAJYZIUDIF-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.80
Rot. Bonds5

About S-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine

S-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine (PubChem CID 142622471) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is S-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine
PubChem CID142622471
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameS-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine
SMILESCC1CCC(CNc2ccc(SN)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H21N3O2S/c1-10-2-4-11(5-3-10)9-16-13-7-6-12(20-15)8-14(13)17(18)19/h6-8,10-11,16H,2-5,9,15H2,1H3
InChIKeyJGBXMAJYZIUDIF-UHFFFAOYSA-N
XLogP3.80
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine 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

ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine
CID 153397624
tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
CID 134318141
S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine
CID 134333717
2-methyl-N-[(4-methylcyclohexyl)methyl]-4-nitroaniline
CID 55224775
4-bromo-5-fluoro-N-[(4-methylcyclohexyl)methyl]-2-nitroaniline
CID 66110279
3-[(3-methylcyclopentyl)methylamino]-4-nitrobenzamide
CID 107414029
4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile
CID 63540842
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
CID 68870552
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide
CID 67126805
4-(cyclohexylmethylamino)-3-nitrobenzaldehyde
CID 78907006

Frequently Asked Questions

What is the IUPAC name of S-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine?
The IUPAC name of S-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine (CID 142622471) is S-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine is CC1CCC(CNc2ccc(SN)cc2[N+](=O)[O-])CC1.
What is the InChIKey of S-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine?
The InChIKey is JGBXMAJYZIUDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-10-2-4-11(5-3-10)9-16-13-7-6-12(20-15)8-14(13)17(18)19/h6-8,10-11,16H,2-5,9,15H2,1H3.
What are the key properties of S-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine?
S-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine has a molecular weight of 295.41 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine is sourced from PubChem (CID 142622471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).