(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-methylethanethioamide

C19H22N2S — CID 2348654

IUPAC(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-methylethanethioamide
SMILESCCN1/C(=C/C(=S)NC)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C19H22N2S/c1-5-21-15-11-10-13-8-6-7-9-14(13)18(15)19(2,3)16(21)12-17(22)20-4/h6-12H,5H2,1-4H3,(H,20,22)/b16-12+
InChIKeyPORRGGBOACHVLJ-FOWTUZBSSA-N
MW310.47 g/mol
LogP4.39
Rot. Bonds2

About (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-methylethanethioamide

(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-methylethanethioamide (PubChem CID 2348654) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-methylethanethioamide.

Molecular Properties

Compound Name(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-methylethanethioamide
PubChem CID2348654
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC Name(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-methylethanethioamide
SMILESCCN1/C(=C/C(=S)NC)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C19H22N2S/c1-5-21-15-11-10-13-8-6-7-9-14(13)18(15)19(2,3)16(21)12-17(22)20-4/h6-12H,5H2,1-4H3,(H,20,22)/b16-12+
InChIKeyPORRGGBOACHVLJ-FOWTUZBSSA-N
XLogP4.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one
CID 177409719
(2Z)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2361086
(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2361087
2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 20659161
[(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123848681
(2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
CID 177495914
ethyl-[(2E)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-6-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexylidene]-methylazanium
CID 161393138
(2E)-2-ethylidene-1,1,3-trimethylbenzo[e]indole
CID 21138647
(1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one
CID 58705042
5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 90161914
3-hydroxy-4-[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 102195209
6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride
CID 165429183

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-methylethanethioamide?
The IUPAC name of (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-methylethanethioamide (CID 2348654) is (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-methylethanethioamide.
What is the SMILES notation for (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-methylethanethioamide?
The canonical SMILES for (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-methylethanethioamide is CCN1/C(=C/C(=S)NC)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-methylethanethioamide?
The InChIKey is PORRGGBOACHVLJ-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H22N2S/c1-5-21-15-11-10-13-8-6-7-9-14(13)18(15)19(2,3)16(21)12-17(22)20-4/h6-12H,5H2,1-4H3,(H,20,22)/b16-12+.
What are the key properties of (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-methylethanethioamide?
(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-methylethanethioamide has a molecular weight of 310.47 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-methylethanethioamide is sourced from PubChem (CID 2348654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).