S-[5-methoxy-2-(3-methoxybenzoyl)phenyl] N,N-dimethylcarbamothioate

C18H19NO4S — CID 20792740

IUPACS-[5-methoxy-2-(3-methoxybenzoyl)phenyl] N,N-dimethylcarbamothioate
SMILESCOc1cccc(C(=O)c2ccc(OC)cc2SC(=O)N(C)C)c1
InChIInChI=1S/C18H19NO4S/c1-19(2)18(21)24-16-11-14(23-4)8-9-15(16)17(20)12-6-5-7-13(10-12)22-3/h5-11H,1-4H3
InChIKeyPLKWEFJEHPTEPH-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.71
Rot. Bonds5

About S-[5-methoxy-2-(3-methoxybenzoyl)phenyl] N,N-dimethylcarbamothioate

S-[5-methoxy-2-(3-methoxybenzoyl)phenyl] N,N-dimethylcarbamothioate (PubChem CID 20792740) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is S-[5-methoxy-2-(3-methoxybenzoyl)phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[5-methoxy-2-(3-methoxybenzoyl)phenyl] N,N-dimethylcarbamothioate
PubChem CID20792740
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC NameS-[5-methoxy-2-(3-methoxybenzoyl)phenyl] N,N-dimethylcarbamothioate
SMILESCOc1cccc(C(=O)c2ccc(OC)cc2SC(=O)N(C)C)c1
InChIInChI=1S/C18H19NO4S/c1-19(2)18(21)24-16-11-14(23-4)8-9-15(16)17(20)12-6-5-7-13(10-12)22-3/h5-11H,1-4H3
InChIKeyPLKWEFJEHPTEPH-UHFFFAOYSA-N
XLogP3.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2-amino-4-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 22229235
S-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate
CID 121223557
(4-chloro-2-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 114962459
(2-ethoxyphenyl)-(3-methoxyphenyl)methanone
CID 62802553
(4-fluoro-2-iodophenyl)-(3-methoxyphenyl)methanone
CID 114029861
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399
(3-methoxyphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 43159799
N-ethyl-N-methylethanamine;S-[2-(2-formyl-4-methoxyphenyl)-5-methoxyphenyl] N,N-dimethylcarbamothioate
CID 172595876
(3-chloro-2-methylphenyl)-(3-methoxyphenyl)methanone
CID 103693734
(2,5-dibromothiophen-3-yl)-(3-methoxyphenyl)methanone
CID 43344972
(3-methoxyphenyl)-[2-[2-(methylamino)ethyl]phenyl]methanone
CID 116613239
(3-methoxyphenyl)-quinolin-4-ylmethanone
CID 86811128

Frequently Asked Questions

What is the IUPAC name of S-[5-methoxy-2-(3-methoxybenzoyl)phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[5-methoxy-2-(3-methoxybenzoyl)phenyl] N,N-dimethylcarbamothioate (CID 20792740) is S-[5-methoxy-2-(3-methoxybenzoyl)phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[5-methoxy-2-(3-methoxybenzoyl)phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[5-methoxy-2-(3-methoxybenzoyl)phenyl] N,N-dimethylcarbamothioate is COc1cccc(C(=O)c2ccc(OC)cc2SC(=O)N(C)C)c1.
What is the InChIKey of S-[5-methoxy-2-(3-methoxybenzoyl)phenyl] N,N-dimethylcarbamothioate?
The InChIKey is PLKWEFJEHPTEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-19(2)18(21)24-16-11-14(23-4)8-9-15(16)17(20)12-6-5-7-13(10-12)22-3/h5-11H,1-4H3.
What are the key properties of S-[5-methoxy-2-(3-methoxybenzoyl)phenyl] N,N-dimethylcarbamothioate?
S-[5-methoxy-2-(3-methoxybenzoyl)phenyl] N,N-dimethylcarbamothioate has a molecular weight of 345.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-methoxy-2-(3-methoxybenzoyl)phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 20792740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).