2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide

C22H27N3O3S — CID 3515885

IUPAC2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide
SMILESCc1cc(C)cc(OCC(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)c1
InChIInChI=1S/C22H27N3O3S/c1-16-11-17(2)13-20(12-16)28-15-21(26)24-22(29)23-19-5-3-18(4-6-19)14-25-7-9-27-10-8-25/h3-6,11-13H,7-10,14-15H2,1-2H3,(H2,23,24,26,29)
InChIKeyIRIGFFMAVZMVEX-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.03
Rot. Bonds6

About 2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide

2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide (PubChem CID 3515885) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide
PubChem CID3515885
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide
SMILESCc1cc(C)cc(OCC(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)c1
InChIInChI=1S/C22H27N3O3S/c1-16-11-17(2)13-20(12-16)28-15-21(26)24-22(29)23-19-5-3-18(4-6-19)14-25-7-9-27-10-8-25/h3-6,11-13H,7-10,14-15H2,1-2H3,(H2,23,24,26,29)
InChIKeyIRIGFFMAVZMVEX-UHFFFAOYSA-N
XLogP3.03
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide
CID 3511248
2-(3,5-dimethylphenoxy)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 925596
4-[[2-(3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoate
CID 7283310
2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3511089
4-ethoxy-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 979170
2-methoxy-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 60656764
1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 8600037
2-(3-bromophenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 78803811
N-[4-(morpholin-4-ylmethyl)phenyl]-2-(3-propan-2-ylphenoxy)acetamide
CID 108730961
2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 23740687
2-(2-ethoxyphenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 108754559
2-[4-(4-cyanophenyl)phenoxy]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 18230254

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide (CID 3515885) is 2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide is Cc1cc(C)cc(OCC(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide?
The InChIKey is IRIGFFMAVZMVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-16-11-17(2)13-20(12-16)28-15-21(26)24-22(29)23-19-5-3-18(4-6-19)14-25-7-9-27-10-8-25/h3-6,11-13H,7-10,14-15H2,1-2H3,(H2,23,24,26,29).
What are the key properties of 2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide?
2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide has a molecular weight of 413.54 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 3515885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).