O-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate

C16H23FN6O2S — CID 143030674

IUPACO-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate
SMILESCCOC(=S)NC/C(N)=C/N(N)c1ccc(N2CCNC(=O)C2)c(F)c1
InChIInChI=1S/C16H23FN6O2S/c1-2-25-16(26)21-8-11(18)9-23(19)12-3-4-14(13(17)7-12)22-6-5-20-15(24)10-22/h3-4,7,9H,2,5-6,8,10,18-19H2,1H3,(H,20,24)(H,21,26)/b11-9-
InChIKeyUZGFUJLGAUYGMB-LUAWRHEFSA-N
MW382.47 g/mol
LogP0.15
Rot. Bonds6

About O-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate

O-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate (PubChem CID 143030674) has the molecular formula C16H23FN6O2S and a molecular weight of 382.47 g/mol. Its IUPAC name is O-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate.

Molecular Properties

Compound NameO-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate
PubChem CID143030674
Molecular FormulaC16H23FN6O2S
Molecular Weight382.47 g/mol
Exact Mass382.16
IUPAC NameO-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate
SMILESCCOC(=S)NC/C(N)=C/N(N)c1ccc(N2CCNC(=O)C2)c(F)c1
InChIInChI=1S/C16H23FN6O2S/c1-2-25-16(26)21-8-11(18)9-23(19)12-3-4-14(13(17)7-12)22-6-5-20-15(24)10-22/h3-4,7,9H,2,5-6,8,10,18-19H2,1H3,(H,20,24)(H,21,26)/b11-9-
InChIKeyUZGFUJLGAUYGMB-LUAWRHEFSA-N
XLogP0.15
TPSA108.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane
CID 143030727
O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate
CID 143096274
tert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate
CID 143030717
4-(4-amino-2-fluorophenyl)piperazin-2-one
CID 28972585
4-(4-chloro-2-fluorophenyl)piperazin-2-one
CID 156503488
O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate
CID 143096068
methanol;O-methyl N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]anilino]prop-2-enyl]carbamothioate
CID 143096407
ethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 158965485
ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate
CID 82784881
N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]acetamide
CID 143030756
1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one
CID 63004486
N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane
CID 143030687

Frequently Asked Questions

What is the IUPAC name of O-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate?
The IUPAC name of O-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate (CID 143030674) is O-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate.
What is the SMILES notation for O-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate?
The canonical SMILES for O-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate is CCOC(=S)NC/C(N)=C/N(N)c1ccc(N2CCNC(=O)C2)c(F)c1.
What is the InChIKey of O-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate?
The InChIKey is UZGFUJLGAUYGMB-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H23FN6O2S/c1-2-25-16(26)21-8-11(18)9-23(19)12-3-4-14(13(17)7-12)22-6-5-20-15(24)10-22/h3-4,7,9H,2,5-6,8,10,18-19H2,1H3,(H,20,24)(H,21,26)/b11-9-.
What are the key properties of O-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate?
O-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate has a molecular weight of 382.47 g/mol, XLogP of 0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate is sourced from PubChem (CID 143030674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).