N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide

C23H27N3O2S2 — CID 4933944

IUPACN-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)cc1
InChIInChI=1S/C23H27N3O2S2/c1-2-3-4-7-14-28-17-12-10-16(11-13-17)21(27)25-23(29)26-22-19(15-24)18-8-5-6-9-20(18)30-22/h10-13H,2-9,14H2,1H3,(H2,25,26,27,29)
InChIKeyMJVGSUJLMZPUMT-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.58
Rot. Bonds8

About N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide

N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide (PubChem CID 4933944) has the molecular formula C23H27N3O2S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide
PubChem CID4933944
Molecular FormulaC23H27N3O2S2
Molecular Weight441.62 g/mol
Exact Mass441.15
IUPAC NameN-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)cc1
InChIInChI=1S/C23H27N3O2S2/c1-2-3-4-7-14-28-17-12-10-16(11-13-17)21(27)25-23(29)26-22-19(15-24)18-8-5-6-9-20(18)30-22/h10-13H,2-9,14H2,1H3,(H2,25,26,27,29)
InChIKeyMJVGSUJLMZPUMT-UHFFFAOYSA-N
XLogP5.58
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353875
4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide
CID 17109914
4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide
CID 54791460
ethyl 2-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17353743
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide
CID 4955468
4-butoxy-N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4595204
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide
CID 2422538
methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4948865
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide
CID 4778900

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide (CID 4933944) is N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)cc1.
What is the InChIKey of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide?
The InChIKey is MJVGSUJLMZPUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S2/c1-2-3-4-7-14-28-17-12-10-16(11-13-17)21(27)25-23(29)26-22-19(15-24)18-8-5-6-9-20(18)30-22/h10-13H,2-9,14H2,1H3,(H2,25,26,27,29).
What are the key properties of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide?
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide has a molecular weight of 441.62 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 4933944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).