ethyl 2-[[anilino-(4-methoxyphenyl)methylidene]carbamothioylamino]acetate

C19H21N3O3S — CID 76510875

IUPACethyl 2-[[anilino-(4-methoxyphenyl)methylidene]carbamothioylamino]acetate
SMILESCCOC(=O)CNC(=S)N=C(Nc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C19H21N3O3S/c1-3-25-17(23)13-20-19(26)22-18(21-15-7-5-4-6-8-15)14-9-11-16(24-2)12-10-14/h4-12H,3,13H2,1-2H3,(H2,20,21,22,26)
InChIKeyOQWKAQXXVOMHOR-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.99
Rot. Bonds6

About ethyl 2-[[anilino-(4-methoxyphenyl)methylidene]carbamothioylamino]acetate

ethyl 2-[[anilino-(4-methoxyphenyl)methylidene]carbamothioylamino]acetate (PubChem CID 76510875) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 2-[[anilino-(4-methoxyphenyl)methylidene]carbamothioylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[anilino-(4-methoxyphenyl)methylidene]carbamothioylamino]acetate
PubChem CID76510875
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Nameethyl 2-[[anilino-(4-methoxyphenyl)methylidene]carbamothioylamino]acetate
SMILESCCOC(=O)CNC(=S)N=C(Nc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C19H21N3O3S/c1-3-25-17(23)13-20-19(26)22-18(21-15-7-5-4-6-8-15)14-9-11-16(24-2)12-10-14/h4-12H,3,13H2,1-2H3,(H2,20,21,22,26)
InChIKeyOQWKAQXXVOMHOR-UHFFFAOYSA-N
XLogP2.99
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

6-(4-methoxyphenyl)-3-(p-tolyl)-3,4-dihydro-1,3,5-triazine-2(1H)-thione
CID 2134226
Ethyl 2-[[3-(4-methoxyphenyl)-2-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate;hydrobromide
CID 57326314
N-[(4-methoxyphenyl)methyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide
CID 3366873
4-[(4-methoxyphenyl)methylamino]-1H-quinazoline-2-thione
CID 3334712
Ethyl 2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate;hydrobromide
CID 57326219
2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]-N-phenylacetamide
CID 82251501
(3Z)-1-(2-hydroxyethyl)-3-[(4-methoxyanilino)-phenylmethylidene]thiourea
CID 57325930
(E)-4-methoxy-N'-phenyl-N-(phenylcarbamothioyl)benzimidamide
CID 6014242
ethyl 2-[[(Z)-[(4-methoxyanilino)-phenylmethylidene]carbamothioyl]amino]acetate
CID 57325927
(1Z)-1-[anilino-(4-methoxyphenyl)methylidene]-3-(2-hydroxyethyl)thiourea
CID 57325932
ethyl 2-[[(Z)-[anilino-(4-methoxyphenyl)methylidene]carbamothioyl]amino]acetate
CID 57325933
(1Z)-1-[anilino-(4-methoxyphenyl)methylidene]-3-pentylthiourea
CID 57326022

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[anilino-(4-methoxyphenyl)methylidene]carbamothioylamino]acetate?
The IUPAC name of ethyl 2-[[anilino-(4-methoxyphenyl)methylidene]carbamothioylamino]acetate (CID 76510875) is ethyl 2-[[anilino-(4-methoxyphenyl)methylidene]carbamothioylamino]acetate.
What is the SMILES notation for ethyl 2-[[anilino-(4-methoxyphenyl)methylidene]carbamothioylamino]acetate?
The canonical SMILES for ethyl 2-[[anilino-(4-methoxyphenyl)methylidene]carbamothioylamino]acetate is CCOC(=O)CNC(=S)N=C(Nc1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[anilino-(4-methoxyphenyl)methylidene]carbamothioylamino]acetate?
The InChIKey is OQWKAQXXVOMHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-3-25-17(23)13-20-19(26)22-18(21-15-7-5-4-6-8-15)14-9-11-16(24-2)12-10-14/h4-12H,3,13H2,1-2H3,(H2,20,21,22,26).
What are the key properties of ethyl 2-[[anilino-(4-methoxyphenyl)methylidene]carbamothioylamino]acetate?
ethyl 2-[[anilino-(4-methoxyphenyl)methylidene]carbamothioylamino]acetate has a molecular weight of 371.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[anilino-(4-methoxyphenyl)methylidene]carbamothioylamino]acetate is sourced from PubChem (CID 76510875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).