N-[2-(6,7-dichloro-3-propan-2-yl-1H-indol-2-yl)ethyl]thiohydroxylamine

C13H16Cl2N2S — CID 169197153

IUPACN-[2-(6,7-dichloro-3-propan-2-yl-1H-indol-2-yl)ethyl]thiohydroxylamine
SMILESCC(C)c1c(CCNS)[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C13H16Cl2N2S/c1-7(2)11-8-3-4-9(14)12(15)13(8)17-10(11)5-6-16-18/h3-4,7,16-18H,5-6H2,1-2H3
InChIKeyIKRHIPKETFBUMF-UHFFFAOYSA-N
MW303.26 g/mol
LogP4.57
Rot. Bonds4

About N-[2-(6,7-dichloro-3-propan-2-yl-1H-indol-2-yl)ethyl]thiohydroxylamine

N-[2-(6,7-dichloro-3-propan-2-yl-1H-indol-2-yl)ethyl]thiohydroxylamine (PubChem CID 169197153) has the molecular formula C13H16Cl2N2S and a molecular weight of 303.26 g/mol. Its IUPAC name is N-[2-(6,7-dichloro-3-propan-2-yl-1H-indol-2-yl)ethyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[2-(6,7-dichloro-3-propan-2-yl-1H-indol-2-yl)ethyl]thiohydroxylamine
PubChem CID169197153
Molecular FormulaC13H16Cl2N2S
Molecular Weight303.26 g/mol
Exact Mass302.04
IUPAC NameN-[2-(6,7-dichloro-3-propan-2-yl-1H-indol-2-yl)ethyl]thiohydroxylamine
SMILESCC(C)c1c(CCNS)[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C13H16Cl2N2S/c1-7(2)11-8-3-4-9(14)12(15)13(8)17-10(11)5-6-16-18/h3-4,7,16-18H,5-6H2,1-2H3
InChIKeyIKRHIPKETFBUMF-UHFFFAOYSA-N
XLogP4.57
TPSA27.82 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole hydrochloride
CID 24761095
4,6-Dichloro-2-methyl-3-aminoethylindole
CID 1381961
2-(7-Chloro-2-methyl-1H-indol-3-yl)ethanamine
CID 601380
1H-Indole, 5-chloro-2-methyl-3-(1,2,3,6-tetrahydro-4-pyridinyl)-, hydrochloride (1:1)
CID 56972198
6,7-dichloro-1H-indole
CID 12272802
1h-Indole,5-chloro-2-ethyl-3-(1,2,3,6-tetrahydro-4-pyridinyl)-
CID 44403358
1h-Indole,5-chloro-2-(1-methylethyl)-3-(1,2,3,6-tetrahydro-4-pyridinyl)-
CID 44403367
4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine;hydrochloride
CID 44522392
8-Chloro-N,N,5-trimethyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine
CID 12361833
2-(3,4-Dichlorophenyl)-1H-indole
CID 36687999
5,7-Dichloro-2-methyl-1H-indole-3-ethanamine
CID 611448
2-(4,7-dichloro-2-methyl-1H-indol-3-yl)ethan-1-amine
CID 729232

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dichloro-3-propan-2-yl-1H-indol-2-yl)ethyl]thiohydroxylamine?
The IUPAC name of N-[2-(6,7-dichloro-3-propan-2-yl-1H-indol-2-yl)ethyl]thiohydroxylamine (CID 169197153) is N-[2-(6,7-dichloro-3-propan-2-yl-1H-indol-2-yl)ethyl]thiohydroxylamine.
What is the SMILES notation for N-[2-(6,7-dichloro-3-propan-2-yl-1H-indol-2-yl)ethyl]thiohydroxylamine?
The canonical SMILES for N-[2-(6,7-dichloro-3-propan-2-yl-1H-indol-2-yl)ethyl]thiohydroxylamine is CC(C)c1c(CCNS)[nH]c2c(Cl)c(Cl)ccc12.
What is the InChIKey of N-[2-(6,7-dichloro-3-propan-2-yl-1H-indol-2-yl)ethyl]thiohydroxylamine?
The InChIKey is IKRHIPKETFBUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2S/c1-7(2)11-8-3-4-9(14)12(15)13(8)17-10(11)5-6-16-18/h3-4,7,16-18H,5-6H2,1-2H3.
What are the key properties of N-[2-(6,7-dichloro-3-propan-2-yl-1H-indol-2-yl)ethyl]thiohydroxylamine?
N-[2-(6,7-dichloro-3-propan-2-yl-1H-indol-2-yl)ethyl]thiohydroxylamine has a molecular weight of 303.26 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dichloro-3-propan-2-yl-1H-indol-2-yl)ethyl]thiohydroxylamine is sourced from PubChem (CID 169197153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).