ethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate

C18H19N3O3S — CID 3780932

IUPACethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)C(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C18H19N3O3S/c1-2-23-17(22)8-9-21(13-16-7-4-10-24-16)18(25)20-15-6-3-5-14(11-15)12-19/h3-7,10-11H,2,8-9,13H2,1H3,(H,20,25)
InChIKeyRBZZTFIWDHYWHA-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.30
Rot. Bonds7

About ethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate

ethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate (PubChem CID 3780932) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is ethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
PubChem CID3780932
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Nameethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)C(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C18H19N3O3S/c1-2-23-17(22)8-9-21(13-16-7-4-10-24-16)18(25)20-15-6-3-5-14(11-15)12-19/h3-7,10-11H,2,8-9,13H2,1H3,(H,20,25)
InChIKeyRBZZTFIWDHYWHA-UHFFFAOYSA-N
XLogP3.30
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
CID 3862055
ethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate
CID 5003649
3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate
CID 162128156
ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate
CID 3858861
ethyl 2-[(3-cyanophenyl)carbamoyl-propylamino]acetate
CID 61008516
methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate
CID 61010490
ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate
CID 60648303
3-(4-ethoxyphenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 4122094
1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea
CID 8614906
N-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide
CID 4542304
2-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1058384
ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate
CID 43618394

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate?
The IUPAC name of ethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate (CID 3780932) is ethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate is CCOC(=O)CCN(Cc1ccco1)C(=S)Nc1cccc(C#N)c1.
What is the InChIKey of ethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate?
The InChIKey is RBZZTFIWDHYWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-2-23-17(22)8-9-21(13-16-7-4-10-24-16)18(25)20-15-6-3-5-14(11-15)12-19/h3-7,10-11H,2,8-9,13H2,1H3,(H,20,25).
What are the key properties of ethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate?
ethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate has a molecular weight of 357.44 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 3780932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).