N'-[(4R)-3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

C14H15N3S — CID 168909968

IUPACN'-[(4R)-3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
SMILESC#C[C@H]1CCCc2sc(/N=C/N(C)C)c(C#N)c21
InChIInChI=1S/C14H15N3S/c1-4-10-6-5-7-12-13(10)11(8-15)14(18-12)16-9-17(2)3/h1,9-10H,5-7H2,2-3H3/b16-9+/t10-/m0/s1
InChIKeyRPZRGFBMEAYOJS-JSJZUPIVSA-N
MW257.36 g/mol
LogP2.89
Rot. Bonds2

About N'-[(4R)-3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

N'-[(4R)-3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 168909968) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is N'-[(4R)-3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[(4R)-3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
PubChem CID168909968
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC NameN'-[(4R)-3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
SMILESC#C[C@H]1CCCc2sc(/N=C/N(C)C)c(C#N)c21
InChIInChI=1S/C14H15N3S/c1-4-10-6-5-7-12-13(10)11(8-15)14(18-12)16-9-17(2)3/h1,9-10H,5-7H2,2-3H3/b16-9+/t10-/m0/s1
InChIKeyRPZRGFBMEAYOJS-JSJZUPIVSA-N
XLogP2.89
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.89
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'}

Analyze N'-[(4R)-3-cyano-4-ethynyl-4,5,6,7-tetrahydro-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-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
N'-(3-cyano-4,5-dimethylthiophen-2-yl)-N,N-dimethylmethanimidamide
CID 45286064
N'-(3-cyano-4,5-dimethylthien-2-yl)-N,N-dimethylimidoformamide
CID 75110449
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
N'-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-N,N-dimethylformimidamide
CID 177255763

Frequently Asked Questions

What is the IUPAC name of N'-[(4R)-3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[(4R)-3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (CID 168909968) is N'-[(4R)-3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[(4R)-3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[(4R)-3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is C#C[C@H]1CCCc2sc(/N=C/N(C)C)c(C#N)c21.
What is the InChIKey of N'-[(4R)-3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is RPZRGFBMEAYOJS-JSJZUPIVSA-N. The full InChI is InChI=1S/C14H15N3S/c1-4-10-6-5-7-12-13(10)11(8-15)14(18-12)16-9-17(2)3/h1,9-10H,5-7H2,2-3H3/b16-9+/t10-/m0/s1.
What are the key properties of N'-[(4R)-3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
N'-[(4R)-3-cyano-4-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 257.36 g/mol, XLogP of 2.89, 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-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 168909968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).