N'-[2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethoxy-3-methylphenyl]-N,N-dimethylmethanimidamide

C15H22N4O2S — CID 118508841

IUPACN'-[2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethoxy-3-methylphenyl]-N,N-dimethylmethanimidamide
SMILESCCOc1c(N=S(C)(C)=O)cc(/N=C/N(C)C)c(C#N)c1C
InChIInChI=1S/C15H22N4O2S/c1-7-21-15-11(2)12(9-16)13(17-10-19(3)4)8-14(15)18-22(5,6)20/h8,10H,7H2,1-6H3/b17-10+
InChIKeySNCKTQVOUKGXQR-LICLKQGHSA-N
MW322.43 g/mol
LogP2.85
Rot. Bonds5

About N'-[2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethoxy-3-methylphenyl]-N,N-dimethylmethanimidamide

N'-[2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethoxy-3-methylphenyl]-N,N-dimethylmethanimidamide (PubChem CID 118508841) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is N'-[2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethoxy-3-methylphenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethoxy-3-methylphenyl]-N,N-dimethylmethanimidamide
PubChem CID118508841
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC NameN'-[2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethoxy-3-methylphenyl]-N,N-dimethylmethanimidamide
SMILESCCOc1c(N=S(C)(C)=O)cc(/N=C/N(C)C)c(C#N)c1C
InChIInChI=1S/C15H22N4O2S/c1-7-21-15-11(2)12(9-16)13(17-10-19(3)4)8-14(15)18-22(5,6)20/h8,10H,7H2,1-6H3/b17-10+
InChIKeySNCKTQVOUKGXQR-LICLKQGHSA-N
XLogP2.85
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'-[2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethoxy-3-methylphenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethoxy-3-methylphenyl]-N,N-dimethylmethanimidamide (CID 118508841) is N'-[2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethoxy-3-methylphenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethoxy-3-methylphenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethoxy-3-methylphenyl]-N,N-dimethylmethanimidamide is CCOc1c(N=S(C)(C)=O)cc(/N=C/N(C)C)c(C#N)c1C.
What is the InChIKey of N'-[2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethoxy-3-methylphenyl]-N,N-dimethylmethanimidamide?
The InChIKey is SNCKTQVOUKGXQR-LICLKQGHSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-7-21-15-11(2)12(9-16)13(17-10-19(3)4)8-14(15)18-22(5,6)20/h8,10H,7H2,1-6H3/b17-10+.
What are the key properties of N'-[2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethoxy-3-methylphenyl]-N,N-dimethylmethanimidamide?
N'-[2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethoxy-3-methylphenyl]-N,N-dimethylmethanimidamide has a molecular weight of 322.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-cyano-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethoxy-3-methylphenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 118508841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).