N-[2-(4-chloro-3-methylanilino)ethyl]thiohydroxylamine

C9H13ClN2S — CID 137474063

IUPACN-[2-(4-chloro-3-methylanilino)ethyl]thiohydroxylamine
SMILESCc1cc(NCCNS)ccc1Cl
InChIInChI=1S/C9H13ClN2S/c1-7-6-8(2-3-9(7)10)11-4-5-12-13/h2-3,6,11-13H,4-5H2,1H3
InChIKeyKGYOVUXMVJOQDV-UHFFFAOYSA-N
MW216.74 g/mol
LogP2.49
Rot. Bonds4

About N-[2-(4-chloro-3-methylanilino)ethyl]thiohydroxylamine

N-[2-(4-chloro-3-methylanilino)ethyl]thiohydroxylamine (PubChem CID 137474063) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is N-[2-(4-chloro-3-methylanilino)ethyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[2-(4-chloro-3-methylanilino)ethyl]thiohydroxylamine
PubChem CID137474063
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC NameN-[2-(4-chloro-3-methylanilino)ethyl]thiohydroxylamine
SMILESCc1cc(NCCNS)ccc1Cl
InChIInChI=1S/C9H13ClN2S/c1-7-6-8(2-3-9(7)10)11-4-5-12-13/h2-3,6,11-13H,4-5H2,1H3
InChIKeyKGYOVUXMVJOQDV-UHFFFAOYSA-N
XLogP2.49
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile
CID 137474064
4-N-(4-chloro-3-methylphenyl)-1-N-ethylbenzene-1,4-diamine
CID 71038618
N'-(3-chloro-4-methylphenyl)butane-1,4-diamine
CID 94256638
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
3-chloro-4-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 64553780
N'-(3,4-dichlorophenyl)-N-propylethane-1,2-diamine
CID 54805609
4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine
CID 69450838
3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline
CID 54798694
N-(3-chloro-4-methylphenyl)-N'-(2-fluorophenyl)ethane-1,2-diamine
CID 54809574
3-bromo-N-(4-chloro-3-methylphenyl)propanamide
CID 82110631
3-chloro-N-dodecyl-4-methylaniline
CID 63487569
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-methylanilino)ethyl]thiohydroxylamine?
The IUPAC name of N-[2-(4-chloro-3-methylanilino)ethyl]thiohydroxylamine (CID 137474063) is N-[2-(4-chloro-3-methylanilino)ethyl]thiohydroxylamine.
What is the SMILES notation for N-[2-(4-chloro-3-methylanilino)ethyl]thiohydroxylamine?
The canonical SMILES for N-[2-(4-chloro-3-methylanilino)ethyl]thiohydroxylamine is Cc1cc(NCCNS)ccc1Cl.
What is the InChIKey of N-[2-(4-chloro-3-methylanilino)ethyl]thiohydroxylamine?
The InChIKey is KGYOVUXMVJOQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-7-6-8(2-3-9(7)10)11-4-5-12-13/h2-3,6,11-13H,4-5H2,1H3.
What are the key properties of N-[2-(4-chloro-3-methylanilino)ethyl]thiohydroxylamine?
N-[2-(4-chloro-3-methylanilino)ethyl]thiohydroxylamine has a molecular weight of 216.74 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-methylanilino)ethyl]thiohydroxylamine is sourced from PubChem (CID 137474063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).