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

C13H17N3S — CID 4091112

IUPACN'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
SMILESCC1CCc2c(sc(N=CN(C)C)c2C#N)C1
InChIInChI=1S/C13H17N3S/c1-9-4-5-10-11(7-14)13(15-8-16(2)3)17-12(10)6-9/h8-9H,4-6H2,1-3H3
InChIKeyPPICRHSXYDQYOJ-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.97
Rot. Bonds2

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

N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide (PubChem CID 4091112) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
PubChem CID4091112
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
SMILESCC1CCc2c(sc(N=CN(C)C)c2C#N)C1
InChIInChI=1S/C13H17N3S/c1-9-4-5-10-11(7-14)13(15-8-16(2)3)17-12(10)6-9/h8-9H,4-6H2,1-3H3
InChIKeyPPICRHSXYDQYOJ-UHFFFAOYSA-N
XLogP2.97
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.97
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'}

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Related Compounds

2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 591744
2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 591762
2-Amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile
CID 591807
2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 616417
2-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)guanidine;hydrochloride
CID 145962173
2-Amino-4,5,6,7-tetrahydro-6-propylbenzo[b]thiophene-3-carbonitrile
CID 2887397
N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)-N,N-dimethylimidoformamide
CID 6007543
N'-(3-Cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-diethyl-formamidine
CID 9629838
N'-(3-Cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-diisobutyl-formamidine
CID 9670583
N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylformimidamide
CID 2843646
N'-(3-cyano-5,6-dihydro-4h-cyclopenta[b]thiophen-2-yl)-N,N-dimethylformimidamide
CID 2999708
Cambridge id 5790294
CID 759825

Frequently Asked Questions

What is the IUPAC name of N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide (CID 4091112) is N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide is CC1CCc2c(sc(N=CN(C)C)c2C#N)C1.
What is the InChIKey of N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide?
The InChIKey is PPICRHSXYDQYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9-4-5-10-11(7-14)13(15-8-16(2)3)17-12(10)6-9/h8-9H,4-6H2,1-3H3.
What are the key properties of N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide?
N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide has a molecular weight of 247.37 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 4091112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).