ethane;N-(3-formyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N'-methylmethanimidamide

C14H22N2OS — CID 143287437

IUPACethane;N-(3-formyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N'-methylmethanimidamide
SMILESC/N=C/Nc1sc2c(c1C=O)CCCCC2.CC
InChIInChI=1S/C12H16N2OS.C2H6/c1-13-8-14-12-10(7-15)9-5-3-2-4-6-11(9)16-12;1-2/h7-8H,2-6H2,1H3,(H,13,14);1-2H3
InChIKeyOKMPRTVZCDGXNU-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.93
Rot. Bonds3

About ethane;N-(3-formyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N'-methylmethanimidamide

ethane;N-(3-formyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N'-methylmethanimidamide (PubChem CID 143287437) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is ethane;N-(3-formyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N'-methylmethanimidamide.

Molecular Properties

Compound Nameethane;N-(3-formyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N'-methylmethanimidamide
PubChem CID143287437
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Nameethane;N-(3-formyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N'-methylmethanimidamide
SMILESC/N=C/Nc1sc2c(c1C=O)CCCCC2.CC
InChIInChI=1S/C12H16N2OS.C2H6/c1-13-8-14-12-10(7-15)9-5-3-2-4-6-11(9)16-12;1-2/h7-8H,2-6H2,1H3,(H,13,14);1-2H3
InChIKeyOKMPRTVZCDGXNU-UHFFFAOYSA-N
XLogP3.93
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde
CID 143029616
N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 833794
methyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23301505
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 23739611
4-(1,3-dioxoisoindol-2-yl)-N-[3-(methyliminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
CID 143029455
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide
CID 143287309
3-bromo-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbaldehyde
CID 71670902
ethane;(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)phosphane
CID 143997008
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxy-2-methylpropanamide
CID 103029098

Frequently Asked Questions

What is the IUPAC name of ethane;N-(3-formyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N'-methylmethanimidamide?
The IUPAC name of ethane;N-(3-formyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N'-methylmethanimidamide (CID 143287437) is ethane;N-(3-formyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N'-methylmethanimidamide.
What is the SMILES notation for ethane;N-(3-formyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N'-methylmethanimidamide?
The canonical SMILES for ethane;N-(3-formyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N'-methylmethanimidamide is C/N=C/Nc1sc2c(c1C=O)CCCCC2.CC.
What is the InChIKey of ethane;N-(3-formyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N'-methylmethanimidamide?
The InChIKey is OKMPRTVZCDGXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS.C2H6/c1-13-8-14-12-10(7-15)9-5-3-2-4-6-11(9)16-12;1-2/h7-8H,2-6H2,1H3,(H,13,14);1-2H3.
What are the key properties of ethane;N-(3-formyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N'-methylmethanimidamide?
ethane;N-(3-formyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N'-methylmethanimidamide has a molecular weight of 266.41 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(3-formyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N'-methylmethanimidamide is sourced from PubChem (CID 143287437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).