methyl 2-[4-(morpholin-4-ylcarbamothioylamino)phenyl]acetate

C14H19N3O3S — CID 942706

IUPACmethyl 2-[4-(morpholin-4-ylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NN2CCOCC2)cc1
InChIInChI=1S/C14H19N3O3S/c1-19-13(18)10-11-2-4-12(5-3-11)15-14(21)16-17-6-8-20-9-7-17/h2-5H,6-10H2,1H3,(H2,15,16,21)
InChIKeyIRIUCHGWUHCYPA-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.94
Rot. Bonds4

About methyl 2-[4-(morpholin-4-ylcarbamothioylamino)phenyl]acetate

methyl 2-[4-(morpholin-4-ylcarbamothioylamino)phenyl]acetate (PubChem CID 942706) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl 2-[4-(morpholin-4-ylcarbamothioylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(morpholin-4-ylcarbamothioylamino)phenyl]acetate
PubChem CID942706
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Namemethyl 2-[4-(morpholin-4-ylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NN2CCOCC2)cc1
InChIInChI=1S/C14H19N3O3S/c1-19-13(18)10-11-2-4-12(5-3-11)15-14(21)16-17-6-8-20-9-7-17/h2-5H,6-10H2,1H3,(H2,15,16,21)
InChIKeyIRIUCHGWUHCYPA-UHFFFAOYSA-N
XLogP0.94
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.94
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

Methyl {4-[(cyclopropylcarbamothioyl)amino]phenyl}acetate
CID 899609
Methyl (4-{[(2-hydroxyethyl)carbamothioyl]amino}phenyl)acetate
CID 1825556
Methyl 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate
CID 2003556
Methyl 2-[4-({[4-benzylpiperidyl]thioxomethyl}amino)phenyl]acetate
CID 1298704
Methyl (4-{[(4-methylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate
CID 2196017
Methyl [4-({[3-(hydroxymethyl)piperidin-1-yl]carbonothioyl}amino)phenyl]acetate
CID 2945821
Ethyl 4-(morpholin-4-ylcarbamothioylamino)benzoate
CID 875695
Methyl (4-{[(isopentylamino)carbothioyl]amino}phenyl)acetate
CID 899587
Methyl [4-({[3-(morpholin-4-yl)propyl]carbamothioyl}amino)phenyl]acetate
CID 2024626
Methyl (4-{[(3-methyl-1-piperidinyl)carbothioyl]amino}phenyl)acetate
CID 4310210
Methyl 4-{[(morpholin-4-ylamino)thioxomethyl]amino}benzoate
CID 728341
Methyl (4-{[(2-methylpiperidin-1-yl)carbonothioyl]amino}phenyl)acetate
CID 2960213

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(morpholin-4-ylcarbamothioylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(morpholin-4-ylcarbamothioylamino)phenyl]acetate (CID 942706) is methyl 2-[4-(morpholin-4-ylcarbamothioylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(morpholin-4-ylcarbamothioylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(morpholin-4-ylcarbamothioylamino)phenyl]acetate is COC(=O)Cc1ccc(NC(=S)NN2CCOCC2)cc1.
What is the InChIKey of methyl 2-[4-(morpholin-4-ylcarbamothioylamino)phenyl]acetate?
The InChIKey is IRIUCHGWUHCYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-19-13(18)10-11-2-4-12(5-3-11)15-14(21)16-17-6-8-20-9-7-17/h2-5H,6-10H2,1H3,(H2,15,16,21).
What are the key properties of methyl 2-[4-(morpholin-4-ylcarbamothioylamino)phenyl]acetate?
methyl 2-[4-(morpholin-4-ylcarbamothioylamino)phenyl]acetate has a molecular weight of 309.39 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(morpholin-4-ylcarbamothioylamino)phenyl]acetate is sourced from PubChem (CID 942706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).