N-[2-(5-butan-2-ylthiophen-2-yl)-6-methylidene-5-(5-propan-2-ylthiophen-2-yl)cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine

C22H25NS3 — CID 173485165

IUPACN-[2-(5-butan-2-ylthiophen-2-yl)-6-methylidene-5-(5-propan-2-ylthiophen-2-yl)cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine
SMILESC=C1C(c2ccc(C(C)C)s2)=CC=C(c2ccc(C(C)CC)s2)C1=NS
InChIInChI=1S/C22H25NS3/c1-6-14(4)19-10-12-21(26-19)17-8-7-16(15(5)22(17)23-24)20-11-9-18(25-20)13(2)3/h7-14,24H,5-6H2,1-4H3
InChIKeyHXFYVZGLOTZZEA-UHFFFAOYSA-N
MW399.65 g/mol
LogP7.77
Rot. Bonds5

About N-[2-(5-butan-2-ylthiophen-2-yl)-6-methylidene-5-(5-propan-2-ylthiophen-2-yl)cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine

N-[2-(5-butan-2-ylthiophen-2-yl)-6-methylidene-5-(5-propan-2-ylthiophen-2-yl)cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine (PubChem CID 173485165) has the molecular formula C22H25NS3 and a molecular weight of 399.65 g/mol. Its IUPAC name is N-[2-(5-butan-2-ylthiophen-2-yl)-6-methylidene-5-(5-propan-2-ylthiophen-2-yl)cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine.

Molecular Properties

Compound NameN-[2-(5-butan-2-ylthiophen-2-yl)-6-methylidene-5-(5-propan-2-ylthiophen-2-yl)cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine
PubChem CID173485165
Molecular FormulaC22H25NS3
Molecular Weight399.65 g/mol
Exact Mass399.11
IUPAC NameN-[2-(5-butan-2-ylthiophen-2-yl)-6-methylidene-5-(5-propan-2-ylthiophen-2-yl)cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine
SMILESC=C1C(c2ccc(C(C)C)s2)=CC=C(c2ccc(C(C)CC)s2)C1=NS
InChIInChI=1S/C22H25NS3/c1-6-14(4)19-10-12-21(26-19)17-8-7-16(15(5)22(17)23-24)20-11-9-18(25-20)13(2)3/h7-14,24H,5-6H2,1-4H3
InChIKeyHXFYVZGLOTZZEA-UHFFFAOYSA-N
XLogP7.77
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.65
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,5-di(butan-2-yl)thiophene
CID 89217006
2,5-di(propan-2-yl)thiophene
CID 6429946
(5-butan-2-ylthiophen-2-yl)methanamine
CID 83827152
4-(5-butan-2-ylthiophen-2-yl)piperidine
CID 83839286
7-(5-butan-2-ylthiophen-2-yl)-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,3-diphenylthieno[3,4-b]pyrazine
CID 70666233
8-(5-butan-2-ylthiophen-2-yl)-2-(5-tert-butylthiophen-2-yl)-5,11-dimethylindolo[3,2-b]carbazole
CID 70802099
2-[2,3-diethynyl-4-(5-hexan-2-ylthiophen-2-yl)phenyl]-5-hexan-2-ylthiophene
CID 121318076
7-(5-ethylthiophen-2-yl)-5-(5-propan-2-ylthiophen-2-yl)thieno[3,4-b]pyrazine
CID 155322703
(E)-2,5-dimethylhex-3-ene;2,5-di(propan-2-yl)thiophene
CID 167610872
5-propan-2-ylthiophen-2-ol
CID 66520207
N-[[5-fluoro-2-(5-propan-2-ylthiophen-2-yl)phenyl]methyl]propan-1-imine
CID 164918326
2,2-difluoro-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzodioxole
CID 58688870

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-butan-2-ylthiophen-2-yl)-6-methylidene-5-(5-propan-2-ylthiophen-2-yl)cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine?
The IUPAC name of N-[2-(5-butan-2-ylthiophen-2-yl)-6-methylidene-5-(5-propan-2-ylthiophen-2-yl)cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine (CID 173485165) is N-[2-(5-butan-2-ylthiophen-2-yl)-6-methylidene-5-(5-propan-2-ylthiophen-2-yl)cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine.
What is the SMILES notation for N-[2-(5-butan-2-ylthiophen-2-yl)-6-methylidene-5-(5-propan-2-ylthiophen-2-yl)cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine?
The canonical SMILES for N-[2-(5-butan-2-ylthiophen-2-yl)-6-methylidene-5-(5-propan-2-ylthiophen-2-yl)cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine is C=C1C(c2ccc(C(C)C)s2)=CC=C(c2ccc(C(C)CC)s2)C1=NS.
What is the InChIKey of N-[2-(5-butan-2-ylthiophen-2-yl)-6-methylidene-5-(5-propan-2-ylthiophen-2-yl)cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine?
The InChIKey is HXFYVZGLOTZZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NS3/c1-6-14(4)19-10-12-21(26-19)17-8-7-16(15(5)22(17)23-24)20-11-9-18(25-20)13(2)3/h7-14,24H,5-6H2,1-4H3.
What are the key properties of N-[2-(5-butan-2-ylthiophen-2-yl)-6-methylidene-5-(5-propan-2-ylthiophen-2-yl)cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine?
N-[2-(5-butan-2-ylthiophen-2-yl)-6-methylidene-5-(5-propan-2-ylthiophen-2-yl)cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine has a molecular weight of 399.65 g/mol, XLogP of 7.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-butan-2-ylthiophen-2-yl)-6-methylidene-5-(5-propan-2-ylthiophen-2-yl)cyclohexa-2,4-dien-1-ylidene]thiohydroxylamine is sourced from PubChem (CID 173485165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).