N'-(4-chlorophenyl)-N-[ethoxy(propan-2-ylsulfanyl)phosphoryl]-N-methylmethanimidamide

C13H20ClN2O2PS — CID 21318989

IUPACN'-(4-chlorophenyl)-N-[ethoxy(propan-2-ylsulfanyl)phosphoryl]-N-methylmethanimidamide
SMILESCCOP(=O)(SC(C)C)N(C)/C=N/c1ccc(Cl)cc1
InChIInChI=1S/C13H20ClN2O2PS/c1-5-18-19(17,20-11(2)3)16(4)10-15-13-8-6-12(14)7-9-13/h6-11H,5H2,1-4H3/b15-10+
InChIKeyOISZNBWESKTMAY-XNTDXEJSSA-N
MW334.81 g/mol
LogP5.22
Rot. Bonds7

About N'-(4-chlorophenyl)-N-[ethoxy(propan-2-ylsulfanyl)phosphoryl]-N-methylmethanimidamide

N'-(4-chlorophenyl)-N-[ethoxy(propan-2-ylsulfanyl)phosphoryl]-N-methylmethanimidamide (PubChem CID 21318989) has the molecular formula C13H20ClN2O2PS and a molecular weight of 334.81 g/mol. Its IUPAC name is N'-(4-chlorophenyl)-N-[ethoxy(propan-2-ylsulfanyl)phosphoryl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-(4-chlorophenyl)-N-[ethoxy(propan-2-ylsulfanyl)phosphoryl]-N-methylmethanimidamide
PubChem CID21318989
Molecular FormulaC13H20ClN2O2PS
Molecular Weight334.81 g/mol
Exact Mass334.07
IUPAC NameN'-(4-chlorophenyl)-N-[ethoxy(propan-2-ylsulfanyl)phosphoryl]-N-methylmethanimidamide
SMILESCCOP(=O)(SC(C)C)N(C)/C=N/c1ccc(Cl)cc1
InChIInChI=1S/C13H20ClN2O2PS/c1-5-18-19(17,20-11(2)3)16(4)10-15-13-8-6-12(14)7-9-13/h6-11H,5H2,1-4H3/b15-10+
InChIKeyOISZNBWESKTMAY-XNTDXEJSSA-N
XLogP5.22
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.81
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorophenyl)-N-[ethoxy(propan-2-ylsulfanyl)phosphoryl]-N-methylmethanimidamide?
The IUPAC name of N'-(4-chlorophenyl)-N-[ethoxy(propan-2-ylsulfanyl)phosphoryl]-N-methylmethanimidamide (CID 21318989) is N'-(4-chlorophenyl)-N-[ethoxy(propan-2-ylsulfanyl)phosphoryl]-N-methylmethanimidamide.
What is the SMILES notation for N'-(4-chlorophenyl)-N-[ethoxy(propan-2-ylsulfanyl)phosphoryl]-N-methylmethanimidamide?
The canonical SMILES for N'-(4-chlorophenyl)-N-[ethoxy(propan-2-ylsulfanyl)phosphoryl]-N-methylmethanimidamide is CCOP(=O)(SC(C)C)N(C)/C=N/c1ccc(Cl)cc1.
What is the InChIKey of N'-(4-chlorophenyl)-N-[ethoxy(propan-2-ylsulfanyl)phosphoryl]-N-methylmethanimidamide?
The InChIKey is OISZNBWESKTMAY-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H20ClN2O2PS/c1-5-18-19(17,20-11(2)3)16(4)10-15-13-8-6-12(14)7-9-13/h6-11H,5H2,1-4H3/b15-10+.
What are the key properties of N'-(4-chlorophenyl)-N-[ethoxy(propan-2-ylsulfanyl)phosphoryl]-N-methylmethanimidamide?
N'-(4-chlorophenyl)-N-[ethoxy(propan-2-ylsulfanyl)phosphoryl]-N-methylmethanimidamide has a molecular weight of 334.81 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorophenyl)-N-[ethoxy(propan-2-ylsulfanyl)phosphoryl]-N-methylmethanimidamide is sourced from PubChem (CID 21318989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).