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

C15H17N3S — CID 162375523

IUPACN'-(3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
SMILESC#CC1(C)CCCc2sc(/N=C/N(C)C)c(C#N)c21
InChIInChI=1S/C15H17N3S/c1-5-15(2)8-6-7-12-13(15)11(9-16)14(19-12)17-10-18(3)4/h1,10H,6-8H2,2-4H3/b17-10+
InChIKeyPLNFPUGMFOSNEI-LICLKQGHSA-N
MW271.39 g/mol
LogP3.07
Rot. Bonds2

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

N'-(3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide (PubChem CID 162375523) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is N'-(3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
PubChem CID162375523
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC NameN'-(3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
SMILESC#CC1(C)CCCc2sc(/N=C/N(C)C)c(C#N)c21
InChIInChI=1S/C15H17N3S/c1-5-15(2)8-6-7-12-13(15)11(9-16)14(19-12)17-10-18(3)4/h1,10H,6-8H2,2-4H3/b17-10+
InChIKeyPLNFPUGMFOSNEI-LICLKQGHSA-N
XLogP3.07
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.07
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'-(3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide (CID 162375523) is N'-(3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide is C#CC1(C)CCCc2sc(/N=C/N(C)C)c(C#N)c21.
What is the InChIKey of N'-(3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide?
The InChIKey is PLNFPUGMFOSNEI-LICLKQGHSA-N. The full InChI is InChI=1S/C15H17N3S/c1-5-15(2)8-6-7-12-13(15)11(9-16)14(19-12)17-10-18(3)4/h1,10H,6-8H2,2-4H3/b17-10+.
What are the key properties of N'-(3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide?
N'-(3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide has a molecular weight of 271.39 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 162375523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).