(2,3,4,5,6-pentamethylphenyl)methyl N-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carboximidothioate

C25H33ClN2O3S — CID 2818613

IUPAC(2,3,4,5,6-pentamethylphenyl)methyl N-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carboximidothioate
SMILESCOc1cc(/N=C(/SCc2c(C)c(C)c(C)c(C)c2C)N2CCOCC2)c(OC)cc1Cl
InChIInChI=1S/C25H33ClN2O3S/c1-15-16(2)18(4)20(19(5)17(15)3)14-32-25(28-8-10-31-11-9-28)27-22-13-23(29-6)21(26)12-24(22)30-7/h12-13H,8-11,14H2,1-7H3/b27-25+
InChIKeyTXVJZQLHORJIKQ-IMVLJIQESA-N
MW477.07 g/mol
LogP6.15
Rot. Bonds5

About (2,3,4,5,6-pentamethylphenyl)methyl N-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carboximidothioate

(2,3,4,5,6-pentamethylphenyl)methyl N-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carboximidothioate (PubChem CID 2818613) has the molecular formula C25H33ClN2O3S and a molecular weight of 477.07 g/mol. Its IUPAC name is (2,3,4,5,6-pentamethylphenyl)methyl N-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carboximidothioate.

Molecular Properties

Compound Name(2,3,4,5,6-pentamethylphenyl)methyl N-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carboximidothioate
PubChem CID2818613
Molecular FormulaC25H33ClN2O3S
Molecular Weight477.07 g/mol
Exact Mass476.19
IUPAC Name(2,3,4,5,6-pentamethylphenyl)methyl N-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carboximidothioate
SMILESCOc1cc(/N=C(/SCc2c(C)c(C)c(C)c(C)c2C)N2CCOCC2)c(OC)cc1Cl
InChIInChI=1S/C25H33ClN2O3S/c1-15-16(2)18(4)20(19(5)17(15)3)14-32-25(28-8-10-31-11-9-28)27-22-13-23(29-6)21(26)12-24(22)30-7/h12-13H,8-11,14H2,1-7H3/b27-25+
InChIKeyTXVJZQLHORJIKQ-IMVLJIQESA-N
XLogP6.15
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.07
LogP ≤ 56.15
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 (2,3,4,5,6-pentamethylphenyl)methyl N-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carboximidothioate?
The IUPAC name of (2,3,4,5,6-pentamethylphenyl)methyl N-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carboximidothioate (CID 2818613) is (2,3,4,5,6-pentamethylphenyl)methyl N-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carboximidothioate.
What is the SMILES notation for (2,3,4,5,6-pentamethylphenyl)methyl N-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carboximidothioate?
The canonical SMILES for (2,3,4,5,6-pentamethylphenyl)methyl N-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carboximidothioate is COc1cc(/N=C(/SCc2c(C)c(C)c(C)c(C)c2C)N2CCOCC2)c(OC)cc1Cl.
What is the InChIKey of (2,3,4,5,6-pentamethylphenyl)methyl N-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carboximidothioate?
The InChIKey is TXVJZQLHORJIKQ-IMVLJIQESA-N. The full InChI is InChI=1S/C25H33ClN2O3S/c1-15-16(2)18(4)20(19(5)17(15)3)14-32-25(28-8-10-31-11-9-28)27-22-13-23(29-6)21(26)12-24(22)30-7/h12-13H,8-11,14H2,1-7H3/b27-25+.
What are the key properties of (2,3,4,5,6-pentamethylphenyl)methyl N-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carboximidothioate?
(2,3,4,5,6-pentamethylphenyl)methyl N-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carboximidothioate has a molecular weight of 477.07 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentamethylphenyl)methyl N-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carboximidothioate is sourced from PubChem (CID 2818613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).