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

C16H21N3S — CID 162375594

IUPACN'-[(4R)-3-cyano-4-methyl-4-prop-1-en-2-yl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
SMILESC=C(C)[C@@]1(C)CCCc2sc(/N=C/N(C)C)c(C#N)c21
InChIInChI=1S/C16H21N3S/c1-11(2)16(3)8-6-7-13-14(16)12(9-17)15(20-13)18-10-19(4)5/h10H,1,6-8H2,2-5H3/b18-10+/t16-/m1/s1
InChIKeySEDDHJJBECNVRB-VHWUNXFSSA-N
MW287.43 g/mol
LogP4.01
Rot. Bonds3

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

N'-[(4R)-3-cyano-4-methyl-4-prop-1-en-2-yl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 162375594) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N'-[(4R)-3-cyano-4-methyl-4-prop-1-en-2-yl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[(4R)-3-cyano-4-methyl-4-prop-1-en-2-yl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
PubChem CID162375594
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN'-[(4R)-3-cyano-4-methyl-4-prop-1-en-2-yl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
SMILESC=C(C)[C@@]1(C)CCCc2sc(/N=C/N(C)C)c(C#N)c21
InChIInChI=1S/C16H21N3S/c1-11(2)16(3)8-6-7-13-14(16)12(9-17)15(20-13)18-10-19(4)5/h10H,1,6-8H2,2-5H3/b18-10+/t16-/m1/s1
InChIKeySEDDHJJBECNVRB-VHWUNXFSSA-N
XLogP4.01
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.01
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': 'isolated_alkene', '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
N'-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-dimethylimidoformamide
CID 9586699
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
CID 2903039
CID 2903039
N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanimidamide
CID 5782406
N'-(3-cyano-4-phenylthiophen-2-yl)-N,N-dimethyl-formimidamide
CID 177255782

Frequently Asked Questions

What is the IUPAC name of N'-[(4R)-3-cyano-4-methyl-4-prop-1-en-2-yl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of 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) is N'-[(4R)-3-cyano-4-methyl-4-prop-1-en-2-yl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[(4R)-3-cyano-4-methyl-4-prop-1-en-2-yl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[(4R)-3-cyano-4-methyl-4-prop-1-en-2-yl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is C=C(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-en-2-yl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is SEDDHJJBECNVRB-VHWUNXFSSA-N. The full InChI is InChI=1S/C16H21N3S/c1-11(2)16(3)8-6-7-13-14(16)12(9-17)15(20-13)18-10-19(4)5/h10H,1,6-8H2,2-5H3/b18-10+/t16-/m1/s1.
What are the key properties of N'-[(4R)-3-cyano-4-methyl-4-prop-1-en-2-yl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
N'-[(4R)-3-cyano-4-methyl-4-prop-1-en-2-yl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 287.43 g/mol, XLogP of 4.01, 3 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-en-2-yl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 162375594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).