N'-(4-chloro-3-cyano-5-methylthiophen-2-yl)-N,N-dimethylmethanimidamide

C9H10ClN3S — CID 54464853

IUPACN'-(4-chloro-3-cyano-5-methylthiophen-2-yl)-N,N-dimethylmethanimidamide
SMILESCc1sc(N=CN(C)C)c(C#N)c1Cl
InChIInChI=1S/C9H10ClN3S/c1-6-8(10)7(4-11)9(14-6)12-5-13(2)3/h5H,1-3H3
InChIKeyXECSGPNRAOWUCC-UHFFFAOYSA-N
MW227.72 g/mol
LogP2.80
Rot. Bonds2

About N'-(4-chloro-3-cyano-5-methylthiophen-2-yl)-N,N-dimethylmethanimidamide

N'-(4-chloro-3-cyano-5-methylthiophen-2-yl)-N,N-dimethylmethanimidamide (PubChem CID 54464853) has the molecular formula C9H10ClN3S and a molecular weight of 227.72 g/mol. Its IUPAC name is N'-(4-chloro-3-cyano-5-methylthiophen-2-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(4-chloro-3-cyano-5-methylthiophen-2-yl)-N,N-dimethylmethanimidamide
PubChem CID54464853
Molecular FormulaC9H10ClN3S
Molecular Weight227.72 g/mol
Exact Mass227.03
IUPAC NameN'-(4-chloro-3-cyano-5-methylthiophen-2-yl)-N,N-dimethylmethanimidamide
SMILESCc1sc(N=CN(C)C)c(C#N)c1Cl
InChIInChI=1S/C9H10ClN3S/c1-6-8(10)7(4-11)9(14-6)12-5-13(2)3/h5H,1-3H3
InChIKeyXECSGPNRAOWUCC-UHFFFAOYSA-N
XLogP2.80
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-3-cyano-5-methylthiophen-2-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(4-chloro-3-cyano-5-methylthiophen-2-yl)-N,N-dimethylmethanimidamide (CID 54464853) is N'-(4-chloro-3-cyano-5-methylthiophen-2-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(4-chloro-3-cyano-5-methylthiophen-2-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(4-chloro-3-cyano-5-methylthiophen-2-yl)-N,N-dimethylmethanimidamide is Cc1sc(N=CN(C)C)c(C#N)c1Cl.
What is the InChIKey of N'-(4-chloro-3-cyano-5-methylthiophen-2-yl)-N,N-dimethylmethanimidamide?
The InChIKey is XECSGPNRAOWUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3S/c1-6-8(10)7(4-11)9(14-6)12-5-13(2)3/h5H,1-3H3.
What are the key properties of N'-(4-chloro-3-cyano-5-methylthiophen-2-yl)-N,N-dimethylmethanimidamide?
N'-(4-chloro-3-cyano-5-methylthiophen-2-yl)-N,N-dimethylmethanimidamide has a molecular weight of 227.72 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-3-cyano-5-methylthiophen-2-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 54464853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).