N-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide

C24H30N4OS — CID 178037112

IUPACN-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide
SMILESCCCCNC(=O)Cc1cc(C)ccc1NC(=S)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C24H30N4OS/c1-3-4-12-25-23(29)15-19-14-17(2)9-10-21(19)28-24(30)26-13-11-18-16-27-22-8-6-5-7-20(18)22/h5-10,14,16,27H,3-4,11-13,15H2,1-2H3,(H,25,29)(H2,26,28,30)
InChIKeyZLORPYPIGJOWQG-UHFFFAOYSA-N
MW422.60 g/mol
LogP4.46
Rot. Bonds9

About N-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide

N-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide (PubChem CID 178037112) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is N-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide
PubChem CID178037112
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC NameN-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide
SMILESCCCCNC(=O)Cc1cc(C)ccc1NC(=S)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C24H30N4OS/c1-3-4-12-25-23(29)15-19-14-17(2)9-10-21(19)28-24(30)26-13-11-18-16-27-22-8-6-5-7-20(18)22/h5-10,14,16,27H,3-4,11-13,15H2,1-2H3,(H,25,29)(H2,26,28,30)
InChIKeyZLORPYPIGJOWQG-UHFFFAOYSA-N
XLogP4.46
TPSA68.95 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide 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

N'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide
CID 50969885
N-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide
CID 178037101
3-(2,4-dimethylanilino)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 109027411
N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 112993936
N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 16574540
(Z)-N-[2-(1H-indol-3-yl)ethyl]heptadec-9-enamide
CID 171117124
1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 702579
(7Z,10Z,13Z,16Z)-N-[2-(1H-indol-3-yl)ethyl]docosa-7,10,13,16-tetraenamide
CID 171117139
1-(4-ethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 7962474
ethyl 2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetate
CID 28710187
N-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide
CID 109027527
N-[2-(1H-indol-3-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 20969018

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide?
The IUPAC name of N-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide (CID 178037112) is N-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide.
What is the SMILES notation for N-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide?
The canonical SMILES for N-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide is CCCCNC(=O)Cc1cc(C)ccc1NC(=S)NCCc1c[nH]c2ccccc12.
What is the InChIKey of N-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide?
The InChIKey is ZLORPYPIGJOWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-3-4-12-25-23(29)15-19-14-17(2)9-10-21(19)28-24(30)26-13-11-18-16-27-22-8-6-5-7-20(18)22/h5-10,14,16,27H,3-4,11-13,15H2,1-2H3,(H,25,29)(H2,26,28,30).
What are the key properties of N-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide?
N-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide has a molecular weight of 422.60 g/mol, XLogP of 4.46, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide is sourced from PubChem (CID 178037112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).