N-(3,4-dimethyl-6-thianthren-5-ylidenecyclohexa-2,4-dien-1-ylidene)acetamide

C22H19NOS2 — CID 136797873

IUPACN-(3,4-dimethyl-6-thianthren-5-ylidenecyclohexa-2,4-dien-1-ylidene)acetamide
SMILESCC(=O)/N=C1\C=C(C)C(C)=CC1=S1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H19NOS2/c1-14-12-17(23-16(3)24)22(13-15(14)2)26-20-10-6-4-8-18(20)25-19-9-5-7-11-21(19)26/h4-13H,1-3H3/b23-17+
InChIKeyFILBZYNNAPIJMG-HAVVHWLPSA-N
MW377.53 g/mol
LogP5.90
Rot. Bonds

About N-(3,4-dimethyl-6-thianthren-5-ylidenecyclohexa-2,4-dien-1-ylidene)acetamide

N-(3,4-dimethyl-6-thianthren-5-ylidenecyclohexa-2,4-dien-1-ylidene)acetamide (PubChem CID 136797873) has the molecular formula C22H19NOS2 and a molecular weight of 377.53 g/mol. Its IUPAC name is N-(3,4-dimethyl-6-thianthren-5-ylidenecyclohexa-2,4-dien-1-ylidene)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-6-thianthren-5-ylidenecyclohexa-2,4-dien-1-ylidene)acetamide
PubChem CID136797873
Molecular FormulaC22H19NOS2
Molecular Weight377.53 g/mol
Exact Mass377.09
IUPAC NameN-(3,4-dimethyl-6-thianthren-5-ylidenecyclohexa-2,4-dien-1-ylidene)acetamide
SMILESCC(=O)/N=C1\C=C(C)C(C)=CC1=S1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H19NOS2/c1-14-12-17(23-16(3)24)22(13-15(14)2)26-20-10-6-4-8-18(20)25-19-9-5-7-11-21(19)26/h4-13H,1-3H3/b23-17+
InChIKeyFILBZYNNAPIJMG-HAVVHWLPSA-N
XLogP5.90
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

acetic acid;thianthrene;thianthrene 5-oxide
CID 159806519
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CID 88725230
CID 160621349
CID 160621349
N-(4-oxo-2-phenylcyclohexa-2,5-dien-1-ylidene)acetamide
CID 90236585
sodium;propan-2-one;toluene;hydroxide
CID 174689078
2-thianthren-2-ylpropyl acetate
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1-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxypropan-2-one
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1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone
CID 11794003
biphenylene;propan-2-one
CID 174440223
(benzo[b][1]benzothiepin-5-ylmethylideneamino) acetate
CID 54471954
dihydroxy(oxo)phosphanium;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 175079585
N-(2,4-dimethylphenyl)-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide
CID 5401877

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-6-thianthren-5-ylidenecyclohexa-2,4-dien-1-ylidene)acetamide?
The IUPAC name of N-(3,4-dimethyl-6-thianthren-5-ylidenecyclohexa-2,4-dien-1-ylidene)acetamide (CID 136797873) is N-(3,4-dimethyl-6-thianthren-5-ylidenecyclohexa-2,4-dien-1-ylidene)acetamide.
What is the SMILES notation for N-(3,4-dimethyl-6-thianthren-5-ylidenecyclohexa-2,4-dien-1-ylidene)acetamide?
The canonical SMILES for N-(3,4-dimethyl-6-thianthren-5-ylidenecyclohexa-2,4-dien-1-ylidene)acetamide is CC(=O)/N=C1\C=C(C)C(C)=CC1=S1c2ccccc2Sc2ccccc21.
What is the InChIKey of N-(3,4-dimethyl-6-thianthren-5-ylidenecyclohexa-2,4-dien-1-ylidene)acetamide?
The InChIKey is FILBZYNNAPIJMG-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H19NOS2/c1-14-12-17(23-16(3)24)22(13-15(14)2)26-20-10-6-4-8-18(20)25-19-9-5-7-11-21(19)26/h4-13H,1-3H3/b23-17+.
What are the key properties of N-(3,4-dimethyl-6-thianthren-5-ylidenecyclohexa-2,4-dien-1-ylidene)acetamide?
N-(3,4-dimethyl-6-thianthren-5-ylidenecyclohexa-2,4-dien-1-ylidene)acetamide has a molecular weight of 377.53 g/mol, XLogP of 5.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-6-thianthren-5-ylidenecyclohexa-2,4-dien-1-ylidene)acetamide is sourced from PubChem (CID 136797873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).