ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate

C20H27N3O4S — CID 17196511

IUPACethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCCN(CCC)C(=O)c1ccc(NC(=S)NC(=O)/C=C/C(=O)OCC)cc1
InChIInChI=1S/C20H27N3O4S/c1-4-13-23(14-5-2)19(26)15-7-9-16(10-8-15)21-20(28)22-17(24)11-12-18(25)27-6-3/h7-12H,4-6,13-14H2,1-3H3,(H2,21,22,24,28)/b12-11+
InChIKeyPRBCTRJIMXGIDI-VAWYXSNFSA-N
MW405.52 g/mol
LogP2.88
Rot. Bonds9

About ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate

ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 17196511) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
PubChem CID17196511
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Nameethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCCN(CCC)C(=O)c1ccc(NC(=S)NC(=O)/C=C/C(=O)OCC)cc1
InChIInChI=1S/C20H27N3O4S/c1-4-13-23(14-5-2)19(26)15-7-9-16(10-8-15)21-20(28)22-17(24)11-12-18(25)27-6-3/h7-12H,4-6,13-14H2,1-3H3,(H2,21,22,24,28)/b12-11+
InChIKeyPRBCTRJIMXGIDI-VAWYXSNFSA-N
XLogP2.88
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3502192
ethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17196510
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide
CID 17196495
ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4939903
4-(2,2-dimethylpropanoylcarbamothioylamino)-N,N-dipropylbenzamide
CID 17196512
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991
ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate
CID 6234621
ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate
CID 4932992
dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 6234837
4-O-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851851
ethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate
CID 17233713
methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17196582

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate (CID 17196511) is ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate is CCCN(CCC)C(=O)c1ccc(NC(=S)NC(=O)/C=C/C(=O)OCC)cc1.
What is the InChIKey of ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The InChIKey is PRBCTRJIMXGIDI-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-4-13-23(14-5-2)19(26)15-7-9-16(10-8-15)21-20(28)22-17(24)11-12-18(25)27-6-3/h7-12H,4-6,13-14H2,1-3H3,(H2,21,22,24,28)/b12-11+.
What are the key properties of ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate has a molecular weight of 405.52 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 17196511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).