N'-(3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide;N'-(3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide

C30H34N6S2 — CID 162375453

IUPACN'-(3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide;N'-(3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
SMILESC#CC1CCCc2sc(/N=C/N(C)C)c(C#N)c21.CC#CC1(C)CCCc2sc(/N=C/N(C)C)c(C#N)c21
InChIInChI=1S/C16H19N3S.C14H15N3S/c1-5-8-16(2)9-6-7-13-14(16)12(10-17)15(20-13)18-11-19(3)4;1-4-10-6-5-7-12-13(10)11(8-15)14(18-12)16-9-17(2)3/h11H,6-7,9H2,1-4H3;1,9-10H,5-7H2,2-3H3/b18-11+;16-9+
InChIKeyOKLBUVWSMIMTJD-KIZUJGGVSA-N
MW542.78 g/mol
LogP6.35
Rot. Bonds4

About N'-(3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide;N'-(3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide

N'-(3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide;N'-(3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide (PubChem CID 162375453) has the molecular formula C30H34N6S2 and a molecular weight of 542.78 g/mol. Its IUPAC name is N'-(3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide;N'-(3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide;N'-(3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
PubChem CID162375453
Molecular FormulaC30H34N6S2
Molecular Weight542.78 g/mol
Exact Mass542.23
IUPAC NameN'-(3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide;N'-(3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
SMILESC#CC1CCCc2sc(/N=C/N(C)C)c(C#N)c21.CC#CC1(C)CCCc2sc(/N=C/N(C)C)c(C#N)c21
InChIInChI=1S/C16H19N3S.C14H15N3S/c1-5-8-16(2)9-6-7-13-14(16)12(10-17)15(20-13)18-11-19(3)4;1-4-10-6-5-7-12-13(10)11(8-15)14(18-12)16-9-17(2)3/h11H,6-7,9H2,1-4H3;1,9-10H,5-7H2,2-3H3/b18-11+;16-9+
InChIKeyOKLBUVWSMIMTJD-KIZUJGGVSA-N
XLogP6.35
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.78
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-(3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide;N'-(3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide with MolForge

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Related Compounds

N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)-N,N-dimethylimidoformamide
CID 6007543
N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzo-thiophen-2-yl)-N,N-dimethylformimidamide
CID 4091112
N'-(3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
CID 162375523
N'-[(4R)-3-cyano-4-methyl-4-prop-1-en-2-yl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 162375594
N'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 162375647
N'-[(4R)-3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;methane
CID 162375694
N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 163708936
N'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 163871886
N'-(3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
CID 163871887
(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 164036725
N'-[(4R)-3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 168909968
N'-[(4R)-3-cyano-4-methyl-4-[2-(triethyl-lambda4-sulfanyl)ethynyl]-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 173987678

Frequently Asked Questions

What is the IUPAC name of N'-(3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide;N'-(3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide;N'-(3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide (CID 162375453) is N'-(3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide;N'-(3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide;N'-(3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide;N'-(3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide is C#CC1CCCc2sc(/N=C/N(C)C)c(C#N)c21.CC#CC1(C)CCCc2sc(/N=C/N(C)C)c(C#N)c21.
What is the InChIKey of N'-(3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide;N'-(3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide?
The InChIKey is OKLBUVWSMIMTJD-KIZUJGGVSA-N. The full InChI is InChI=1S/C16H19N3S.C14H15N3S/c1-5-8-16(2)9-6-7-13-14(16)12(10-17)15(20-13)18-11-19(3)4;1-4-10-6-5-7-12-13(10)11(8-15)14(18-12)16-9-17(2)3/h11H,6-7,9H2,1-4H3;1,9-10H,5-7H2,2-3H3/b18-11+;16-9+.
What are the key properties of N'-(3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide;N'-(3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide?
N'-(3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide;N'-(3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide has a molecular weight of 542.78 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide;N'-(3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 162375453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).