2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide

C20H21N5OS — CID 3582277

IUPAC2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide
SMILESCCNC(=S)NN=Cc1cn(CC(=O)Nc2ccccc2)c2ccccc12
InChIInChI=1S/C20H21N5OS/c1-2-21-20(27)24-22-12-15-13-25(18-11-7-6-10-17(15)18)14-19(26)23-16-8-4-3-5-9-16/h3-13H,2,14H2,1H3,(H,23,26)(H2,21,24,27)
InChIKeyAVOZYFKBSNOSDL-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.10
Rot. Bonds6

About 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide

2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide (PubChem CID 3582277) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide
PubChem CID3582277
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide
SMILESCCNC(=S)NN=Cc1cn(CC(=O)Nc2ccccc2)c2ccccc12
InChIInChI=1S/C20H21N5OS/c1-2-21-20(27)24-22-12-15-13-25(18-11-7-6-10-17(15)18)14-19(26)23-16-8-4-3-5-9-16/h3-13H,2,14H2,1H3,(H,23,26)(H2,21,24,27)
InChIKeyAVOZYFKBSNOSDL-UHFFFAOYSA-N
XLogP3.10
TPSA70.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide
CID 3309799
N-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide
CID 3143612
N-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3834315
N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 3654678
N-(4-acetamidophenyl)-2-(3-formylindol-1-yl)acetamide
CID 46858691
1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 3515922
2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 126249779
2-[3-(hydroxyiminomethyl)indol-1-yl]-N-(2-methylphenyl)acetamide
CID 154701184
N-[[1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4238897
N-(4-chlorophenyl)-2-[3-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]indol-1-yl]acetamide
CID 73346537
2-[3-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126106352
[(Z)-(1-ethylindol-3-yl)methylideneamino]urea
CID 71670103

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide (CID 3582277) is 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide is CCNC(=S)NN=Cc1cn(CC(=O)Nc2ccccc2)c2ccccc12.
What is the InChIKey of 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide?
The InChIKey is AVOZYFKBSNOSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-2-21-20(27)24-22-12-15-13-25(18-11-7-6-10-17(15)18)14-19(26)23-16-8-4-3-5-9-16/h3-13H,2,14H2,1H3,(H,23,26)(H2,21,24,27).
What are the key properties of 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide?
2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide has a molecular weight of 379.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 3582277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).