2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C14H17N3OS3 — CID 10359851

IUPAC2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCSC(=NCC(=O)Nc1sc2c(c1C#N)CCCC2)SC
InChIInChI=1S/C14H17N3OS3/c1-19-14(20-2)16-8-12(18)17-13-10(7-15)9-5-3-4-6-11(9)21-13/h3-6,8H2,1-2H3,(H,17,18)
InChIKeyQVGLENPDPUYNFO-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.52
Rot. Bonds3

About 2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 10359851) has the molecular formula C14H17N3OS3 and a molecular weight of 339.51 g/mol. Its IUPAC name is 2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID10359851
Molecular FormulaC14H17N3OS3
Molecular Weight339.51 g/mol
Exact Mass339.05
IUPAC Name2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCSC(=NCC(=O)Nc1sc2c(c1C#N)CCCC2)SC
InChIInChI=1S/C14H17N3OS3/c1-19-14(20-2)16-8-12(18)17-13-10(7-15)9-5-3-4-6-11(9)21-13/h3-6,8H2,1-2H3,(H,17,18)
InChIKeyQVGLENPDPUYNFO-UHFFFAOYSA-N
XLogP3.52
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
methyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate
CID 14903806
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
(3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 71769021
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide
CID 82358522
2-(azocan-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 8583837
2-(azepan-1-ium-1-yl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 3534908
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 75414435
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(prop-2-enylamino)acetamide
CID 78908505

Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 10359851) is 2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is CSC(=NCC(=O)Nc1sc2c(c1C#N)CCCC2)SC.
What is the InChIKey of 2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is QVGLENPDPUYNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS3/c1-19-14(20-2)16-8-12(18)17-13-10(7-15)9-5-3-4-6-11(9)21-13/h3-6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 339.51 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 10359851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).