N'-[2-cyano-1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxobut-1-enyl]-N,N-dimethylmethanimidamide

C15H15Cl2N3OS — CID 3621099

IUPACN'-[2-cyano-1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxobut-1-enyl]-N,N-dimethylmethanimidamide
SMILESCC(=O)C(C#N)=C(N=CN(C)C)SCc1c(Cl)cccc1Cl
InChIInChI=1S/C15H15Cl2N3OS/c1-10(21)11(7-18)15(19-9-20(2)3)22-8-12-13(16)5-4-6-14(12)17/h4-6,9H,8H2,1-3H3
InChIKeyATAVPZMWOOWDTH-UHFFFAOYSA-N
MW356.28 g/mol
LogP4.14
Rot. Bonds6

About N'-[2-cyano-1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxobut-1-enyl]-N,N-dimethylmethanimidamide

N'-[2-cyano-1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxobut-1-enyl]-N,N-dimethylmethanimidamide (PubChem CID 3621099) has the molecular formula C15H15Cl2N3OS and a molecular weight of 356.28 g/mol. Its IUPAC name is N'-[2-cyano-1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxobut-1-enyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[2-cyano-1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxobut-1-enyl]-N,N-dimethylmethanimidamide
PubChem CID3621099
Molecular FormulaC15H15Cl2N3OS
Molecular Weight356.28 g/mol
Exact Mass355.03
IUPAC NameN'-[2-cyano-1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxobut-1-enyl]-N,N-dimethylmethanimidamide
SMILESCC(=O)C(C#N)=C(N=CN(C)C)SCc1c(Cl)cccc1Cl
InChIInChI=1S/C15H15Cl2N3OS/c1-10(21)11(7-18)15(19-9-20(2)3)22-8-12-13(16)5-4-6-14(12)17/h4-6,9H,8H2,1-3H3
InChIKeyATAVPZMWOOWDTH-UHFFFAOYSA-N
XLogP4.14
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-cyano-1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxobut-1-enyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2-cyano-1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxobut-1-enyl]-N,N-dimethylmethanimidamide (CID 3621099) is N'-[2-cyano-1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxobut-1-enyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2-cyano-1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxobut-1-enyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2-cyano-1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxobut-1-enyl]-N,N-dimethylmethanimidamide is CC(=O)C(C#N)=C(N=CN(C)C)SCc1c(Cl)cccc1Cl.
What is the InChIKey of N'-[2-cyano-1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxobut-1-enyl]-N,N-dimethylmethanimidamide?
The InChIKey is ATAVPZMWOOWDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3OS/c1-10(21)11(7-18)15(19-9-20(2)3)22-8-12-13(16)5-4-6-14(12)17/h4-6,9H,8H2,1-3H3.
What are the key properties of N'-[2-cyano-1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxobut-1-enyl]-N,N-dimethylmethanimidamide?
N'-[2-cyano-1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxobut-1-enyl]-N,N-dimethylmethanimidamide has a molecular weight of 356.28 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-cyano-1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxobut-1-enyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 3621099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).