N'-[(4R)-3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;methane

C17H23N3S — CID 162375694

IUPACN'-[(4R)-3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;methane
SMILESC.CC#C[C@@]1(C)CCCc2sc(/N=C/N(C)C)c(C#N)c21
InChIInChI=1S/C16H19N3S.CH4/c1-5-8-16(2)9-6-7-13-14(16)12(10-17)15(20-13)18-11-19(3)4;/h11H,6-7,9H2,1-4H3;1H4/b18-11+;/t16-;/m0./s1
InChIKeyJLHTUXANVRZEPS-GAKYDABDSA-N
MW301.46 g/mol
LogP4.09
Rot. Bonds2

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

N'-[(4R)-3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;methane (PubChem CID 162375694) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is N'-[(4R)-3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;methane.

Molecular Properties

Compound NameN'-[(4R)-3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;methane
PubChem CID162375694
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC NameN'-[(4R)-3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;methane
SMILESC.CC#C[C@@]1(C)CCCc2sc(/N=C/N(C)C)c(C#N)c21
InChIInChI=1S/C16H19N3S.CH4/c1-5-8-16(2)9-6-7-13-14(16)12(10-17)15(20-13)18-11-19(3)4;/h11H,6-7,9H2,1-4H3;1H4/b18-11+;/t16-;/m0./s1
InChIKeyJLHTUXANVRZEPS-GAKYDABDSA-N
XLogP4.09
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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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-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylformimidamide
CID 2843646
N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzo-thiophen-2-yl)-N,N-dimethylformimidamide
CID 4091112
Cambridge id 5790294
CID 759825
N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-N,N-dimethylimidoformamide
CID 6243091
Cambridge id 5789625
CID 759823
Cambridge id 5789222
CID 2868577
2-[(1-Piperidinylmethylene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 9567257
N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanimidamide
CID 5782406
2-(Pyrrolidin-1-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 759826
2-[(1-Pyrrolidinylmethylene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 9567238
N'-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-YL)-N,N-diethyliminoformamide
CID 9567256

Frequently Asked Questions

What is the IUPAC name of N'-[(4R)-3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;methane?
The IUPAC name of N'-[(4R)-3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;methane (CID 162375694) is N'-[(4R)-3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;methane.
What is the SMILES notation for N'-[(4R)-3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;methane?
The canonical SMILES for N'-[(4R)-3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;methane is C.CC#C[C@@]1(C)CCCc2sc(/N=C/N(C)C)c(C#N)c21.
What is the InChIKey of N'-[(4R)-3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;methane?
The InChIKey is JLHTUXANVRZEPS-GAKYDABDSA-N. The full InChI is InChI=1S/C16H19N3S.CH4/c1-5-8-16(2)9-6-7-13-14(16)12(10-17)15(20-13)18-11-19(3)4;/h11H,6-7,9H2,1-4H3;1H4/b18-11+;/t16-;/m0./s1.
What are the key properties of N'-[(4R)-3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;methane?
N'-[(4R)-3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;methane has a molecular weight of 301.46 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4R)-3-cyano-4-methyl-4-prop-1-ynyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide;methane is sourced from PubChem (CID 162375694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).