ethyl 2-[[(3-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]acetate

C20H31N3O4S — CID 4189691

IUPACethyl 2-[[(3-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccc(OC)c1
InChIInChI=1S/C20H31N3O4S/c1-3-27-19(24)15-21-20(28)23(9-5-8-22-10-12-26-13-11-22)16-17-6-4-7-18(14-17)25-2/h4,6-7,14H,3,5,8-13,15-16H2,1-2H3,(H,21,28)
InChIKeyANICMKAIPSDMGM-UHFFFAOYSA-N
MW409.55 g/mol
LogP1.66
Rot. Bonds10

About ethyl 2-[[(3-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]acetate

ethyl 2-[[(3-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]acetate (PubChem CID 4189691) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is ethyl 2-[[(3-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]acetate
PubChem CID4189691
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Nameethyl 2-[[(3-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccc(OC)c1
InChIInChI=1S/C20H31N3O4S/c1-3-27-19(24)15-21-20(28)23(9-5-8-22-10-12-26-13-11-22)16-17-6-4-7-18(14-17)25-2/h4,6-7,14H,3,5,8-13,15-16H2,1-2H3,(H,21,28)
InChIKeyANICMKAIPSDMGM-UHFFFAOYSA-N
XLogP1.66
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxybenzyl)-N-(2-methoxyethyl)-1-piperazinecarbothioamide
CID 2171098
N-[(3-methoxyphenyl)methyl]-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide
CID 5179528
5-methyl-4-(3-phenoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-6-carboxylic acid ethyl ester
CID 4414924
Ethyl 6-(2-methoxyphenyl)-5-methyl-2-thioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate
CID 4383487
methyl 3-[1-(3-phenoxyphenyl)propyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 44391172
ethyl N-(3-methoxybenzyl)benzylaminoethanoate
CID 13760251
N-[(3-methoxyphenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 53611499
1,3-Di(3-Methoxybenzyl) Thiourea
CID 10267842
N-((3-Methoxyphenyl)methyl)glycine ethyl ester
CID 12867068
(3-Morpholin-4-ylpropyl)[(3-prop-2-enyloxyphenyl)methyl]amine
CID 2215654
ethyl 2-[[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylcarbamoyl-hydroxyamino]acetate
CID 44333794
Ethyl 2-[(3-methoxyphenyl)methyl-methylamino]acetate
CID 13159906

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]acetate?
The IUPAC name of ethyl 2-[[(3-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]acetate (CID 4189691) is ethyl 2-[[(3-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(3-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]acetate is CCOC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccc(OC)c1.
What is the InChIKey of ethyl 2-[[(3-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]acetate?
The InChIKey is ANICMKAIPSDMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-3-27-19(24)15-21-20(28)23(9-5-8-22-10-12-26-13-11-22)16-17-6-4-7-18(14-17)25-2/h4,6-7,14H,3,5,8-13,15-16H2,1-2H3,(H,21,28).
What are the key properties of ethyl 2-[[(3-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]acetate?
ethyl 2-[[(3-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]acetate has a molecular weight of 409.55 g/mol, XLogP of 1.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]acetate is sourced from PubChem (CID 4189691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).