methyl 2-[[(morpholine-4-carbothioylamino)-[4-(trifluoromethoxy)phenyl]methylidene]amino]acetate

C16H18F3N3O4S — CID 5368015

IUPACmethyl 2-[[(morpholine-4-carbothioylamino)-[4-(trifluoromethoxy)phenyl]methylidene]amino]acetate
SMILESCOC(=O)C/N=C(\NC(=S)N1CCOCC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H18F3N3O4S/c1-24-13(23)10-20-14(21-15(27)22-6-8-25-9-7-22)11-2-4-12(5-3-11)26-16(17,18)19/h2-5H,6-10H2,1H3,(H,20,21,27)
InChIKeyPTSNGDFNNCVREI-UHFFFAOYSA-N
MW405.40 g/mol
LogP1.71
Rot. Bonds4

About methyl 2-[[(morpholine-4-carbothioylamino)-[4-(trifluoromethoxy)phenyl]methylidene]amino]acetate

methyl 2-[[(morpholine-4-carbothioylamino)-[4-(trifluoromethoxy)phenyl]methylidene]amino]acetate (PubChem CID 5368015) has the molecular formula C16H18F3N3O4S and a molecular weight of 405.40 g/mol. Its IUPAC name is methyl 2-[[(morpholine-4-carbothioylamino)-[4-(trifluoromethoxy)phenyl]methylidene]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(morpholine-4-carbothioylamino)-[4-(trifluoromethoxy)phenyl]methylidene]amino]acetate
PubChem CID5368015
Molecular FormulaC16H18F3N3O4S
Molecular Weight405.40 g/mol
Exact Mass405.10
IUPAC Namemethyl 2-[[(morpholine-4-carbothioylamino)-[4-(trifluoromethoxy)phenyl]methylidene]amino]acetate
SMILESCOC(=O)C/N=C(\NC(=S)N1CCOCC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H18F3N3O4S/c1-24-13(23)10-20-14(21-15(27)22-6-8-25-9-7-22)11-2-4-12(5-3-11)26-16(17,18)19/h2-5H,6-10H2,1H3,(H,20,21,27)
InChIKeyPTSNGDFNNCVREI-UHFFFAOYSA-N
XLogP1.71
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Methyl ((1-(4-methoxybenzyl)-2-thioxo-1,3-diazaspiro[4.4]non-3-en-4-yl)amino)acetate
CID 135426588
tert-butyl 2-[4-[2-[2-[(2,2,2-trifluoroacetyl)amino]-4,5-dihydroimidazol-1-yl]ethoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate
CID 124121082
1-[(4-Methoxyphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1-(2,2,2-trifluoroethyl)thiourea
CID 8499506
1-[(4-Methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)-1-(2,2,2-trifluoroethyl)thiourea
CID 8499507
1-[[4-(Difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111287719
1-[[4-(Difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111288057
1-[[4-(Difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111288319
1-[[4-(Difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine
CID 111288321
1-[[4-(Difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylethyl)guanidine
CID 111288597
1-[[4-(Difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111288709
2-Methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871721
tert-butyl 2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]acetate
CID 112004057

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(morpholine-4-carbothioylamino)-[4-(trifluoromethoxy)phenyl]methylidene]amino]acetate?
The IUPAC name of methyl 2-[[(morpholine-4-carbothioylamino)-[4-(trifluoromethoxy)phenyl]methylidene]amino]acetate (CID 5368015) is methyl 2-[[(morpholine-4-carbothioylamino)-[4-(trifluoromethoxy)phenyl]methylidene]amino]acetate.
What is the SMILES notation for methyl 2-[[(morpholine-4-carbothioylamino)-[4-(trifluoromethoxy)phenyl]methylidene]amino]acetate?
The canonical SMILES for methyl 2-[[(morpholine-4-carbothioylamino)-[4-(trifluoromethoxy)phenyl]methylidene]amino]acetate is COC(=O)C/N=C(\NC(=S)N1CCOCC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 2-[[(morpholine-4-carbothioylamino)-[4-(trifluoromethoxy)phenyl]methylidene]amino]acetate?
The InChIKey is PTSNGDFNNCVREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O4S/c1-24-13(23)10-20-14(21-15(27)22-6-8-25-9-7-22)11-2-4-12(5-3-11)26-16(17,18)19/h2-5H,6-10H2,1H3,(H,20,21,27).
What are the key properties of methyl 2-[[(morpholine-4-carbothioylamino)-[4-(trifluoromethoxy)phenyl]methylidene]amino]acetate?
methyl 2-[[(morpholine-4-carbothioylamino)-[4-(trifluoromethoxy)phenyl]methylidene]amino]acetate has a molecular weight of 405.40 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(morpholine-4-carbothioylamino)-[4-(trifluoromethoxy)phenyl]methylidene]amino]acetate is sourced from PubChem (CID 5368015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).