ethyl N-[2-[[4-(difluoromethoxy)phenyl]carbamothioyl-ethylamino]acetyl]carbamate

C15H19F2N3O4S — CID 8680331

IUPACethyl N-[2-[[4-(difluoromethoxy)phenyl]carbamothioyl-ethylamino]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN(CC)C(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C15H19F2N3O4S/c1-3-20(9-12(21)19-15(22)23-4-2)14(25)18-10-5-7-11(8-6-10)24-13(16)17/h5-8,13H,3-4,9H2,1-2H3,(H,18,25)(H,19,21,22)
InChIKeyVMNBJVOKPQWNQE-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.58
Rot. Bonds7

About ethyl N-[2-[[4-(difluoromethoxy)phenyl]carbamothioyl-ethylamino]acetyl]carbamate

ethyl N-[2-[[4-(difluoromethoxy)phenyl]carbamothioyl-ethylamino]acetyl]carbamate (PubChem CID 8680331) has the molecular formula C15H19F2N3O4S and a molecular weight of 375.40 g/mol. Its IUPAC name is ethyl N-[2-[[4-(difluoromethoxy)phenyl]carbamothioyl-ethylamino]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[4-(difluoromethoxy)phenyl]carbamothioyl-ethylamino]acetyl]carbamate
PubChem CID8680331
Molecular FormulaC15H19F2N3O4S
Molecular Weight375.40 g/mol
Exact Mass375.11
IUPAC Nameethyl N-[2-[[4-(difluoromethoxy)phenyl]carbamothioyl-ethylamino]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN(CC)C(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C15H19F2N3O4S/c1-3-20(9-12(21)19-15(22)23-4-2)14(25)18-10-5-7-11(8-6-10)24-13(16)17/h5-8,13H,3-4,9H2,1-2H3,(H,18,25)(H,19,21,22)
InChIKeyVMNBJVOKPQWNQE-UHFFFAOYSA-N
XLogP2.58
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-[[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-ethylamino]acetyl]carbamate
CID 8792471
ethyl 4-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 2677138
2-[4-(difluoromethoxy)phenyl]-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 78809159
ethyl N-(4-propan-2-yloxyphenyl)carbamate
CID 731078
ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932294
1-(diethylcarbamothioyl)-3-(4-methoxyphenyl)urea
CID 3763474
3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
CID 8680660
ethyl N-[2-[[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]acetyl]carbamate
CID 8905278
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
2-[4-(difluoromethoxy)phenyl]-N-(4-methylphenyl)acetamide
CID 33142215
ethyl N-[3-(difluoromethoxy)phenyl]carbamate
CID 61062462
3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea
CID 2368158

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[4-(difluoromethoxy)phenyl]carbamothioyl-ethylamino]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[[4-(difluoromethoxy)phenyl]carbamothioyl-ethylamino]acetyl]carbamate (CID 8680331) is ethyl N-[2-[[4-(difluoromethoxy)phenyl]carbamothioyl-ethylamino]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[4-(difluoromethoxy)phenyl]carbamothioyl-ethylamino]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[[4-(difluoromethoxy)phenyl]carbamothioyl-ethylamino]acetyl]carbamate is CCOC(=O)NC(=O)CN(CC)C(=S)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of ethyl N-[2-[[4-(difluoromethoxy)phenyl]carbamothioyl-ethylamino]acetyl]carbamate?
The InChIKey is VMNBJVOKPQWNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O4S/c1-3-20(9-12(21)19-15(22)23-4-2)14(25)18-10-5-7-11(8-6-10)24-13(16)17/h5-8,13H,3-4,9H2,1-2H3,(H,18,25)(H,19,21,22).
What are the key properties of ethyl N-[2-[[4-(difluoromethoxy)phenyl]carbamothioyl-ethylamino]acetyl]carbamate?
ethyl N-[2-[[4-(difluoromethoxy)phenyl]carbamothioyl-ethylamino]acetyl]carbamate has a molecular weight of 375.40 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[4-(difluoromethoxy)phenyl]carbamothioyl-ethylamino]acetyl]carbamate is sourced from PubChem (CID 8680331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).