2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide

C21H23N5OS — CID 3309799

IUPAC2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide
SMILESCCNC(=S)NN=Cc1cn(CC(=O)Nc2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C21H23N5OS/c1-3-22-21(28)25-23-12-16-13-26(19-7-5-4-6-18(16)19)14-20(27)24-17-10-8-15(2)9-11-17/h4-13H,3,14H2,1-2H3,(H,24,27)(H2,22,25,28)
InChIKeyDRWJBUGHMXRHGH-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.41
Rot. Bonds6

About 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide

2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 3309799) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide
PubChem CID3309799
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide
SMILESCCNC(=S)NN=Cc1cn(CC(=O)Nc2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C21H23N5OS/c1-3-22-21(28)25-23-12-16-13-26(19-7-5-4-6-18(16)19)14-20(27)24-17-10-8-15(2)9-11-17/h4-13H,3,14H2,1-2H3,(H,24,27)(H2,22,25,28)
InChIKeyDRWJBUGHMXRHGH-UHFFFAOYSA-N
XLogP3.41
TPSA70.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.41
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-phenylacetamide
CID 3582277
N-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide
CID 3143612
N-(4-chlorophenyl)-2-[3-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]indol-1-yl]acetamide
CID 73346537
N-(4-acetamidophenyl)-2-(3-formylindol-1-yl)acetamide
CID 46858691
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzamide
CID 3999829
1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea
CID 3946085
N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 3654678
N-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3834315
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide (CID 3309799) is 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide is CCNC(=S)NN=Cc1cn(CC(=O)Nc2ccc(C)cc2)c2ccccc12.
What is the InChIKey of 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is DRWJBUGHMXRHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-3-22-21(28)25-23-12-16-13-26(19-7-5-4-6-18(16)19)14-20(27)24-17-10-8-15(2)9-11-17/h4-13H,3,14H2,1-2H3,(H,24,27)(H2,22,25,28).
What are the key properties of 2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide?
2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 393.52 g/mol, XLogP of 3.41, 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-(4-methylphenyl)acetamide is sourced from PubChem (CID 3309799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).