[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] carbamimidothioate;hydrochloride

C13H17ClN4OS — CID 57366284

IUPAC[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C13H16N4OS.ClH/c14-13(15)19-8-12(18)16-6-5-9-7-17-11-4-2-1-3-10(9)11;/h1-4,7,17H,5-6,8H2,(H3,14,15)(H,16,18);1H
InChIKeyNEJWPPBTAXTOFU-UHFFFAOYSA-N
MW312.83 g/mol
LogP1.88
Rot. Bonds5

About [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] carbamimidothioate;hydrochloride

[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] carbamimidothioate;hydrochloride (PubChem CID 57366284) has the molecular formula C13H17ClN4OS and a molecular weight of 312.83 g/mol. Its IUPAC name is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] carbamimidothioate;hydrochloride
PubChem CID57366284
Molecular FormulaC13H17ClN4OS
Molecular Weight312.83 g/mol
Exact Mass312.08
IUPAC Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C13H16N4OS.ClH/c14-13(15)19-8-12(18)16-6-5-9-7-17-11-4-2-1-3-10(9)11;/h1-4,7,17H,5-6,8H2,(H3,14,15)(H,16,18);1H
InChIKeyNEJWPPBTAXTOFU-UHFFFAOYSA-N
XLogP1.88
TPSA94.76 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethylsulfanyl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 84553422
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole
CID 3348198
7-amino-N-[2-(1H-indol-3-yl)ethyl]heptanamide;hydrochloride
CID 75493600
2-amino-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]acetamide
CID 61258221
3-(4-aminophenyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 28712929
3-chloro-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 588711
6-amino-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 61259839
N-[2-(1H-indol-3-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 20969018
4-[2-(1H-indol-3-yl)ethylamino]-4-oxobutanoate
CID 7019224
(2S)-2-amino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
CID 119263369
methyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate
CID 9344556

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] carbamimidothioate;hydrochloride?
The IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] carbamimidothioate;hydrochloride (CID 57366284) is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] carbamimidothioate;hydrochloride.
What is the SMILES notation for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] carbamimidothioate;hydrochloride?
The canonical SMILES for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCC(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] carbamimidothioate;hydrochloride?
The InChIKey is NEJWPPBTAXTOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS.ClH/c14-13(15)19-8-12(18)16-6-5-9-7-17-11-4-2-1-3-10(9)11;/h1-4,7,17H,5-6,8H2,(H3,14,15)(H,16,18);1H.
What are the key properties of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] carbamimidothioate;hydrochloride?
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] carbamimidothioate;hydrochloride has a molecular weight of 312.83 g/mol, XLogP of 1.88, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] carbamimidothioate;hydrochloride is sourced from PubChem (CID 57366284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).