ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate

C17H21F2N3O3S — CID 118472993

IUPACethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(NC(=S)NC(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H21F2N3O3S/c1-2-25-17(24)21-12-6-4-11(5-7-12)20-16(26)22-15(23)10-3-8-13(18)14(19)9-10/h3,8-9,11-12H,2,4-7H2,1H3,(H,21,24)(H2,20,22,23,26)
InChIKeyAEKDFWFKFVBGKO-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.63
Rot. Bonds4

About ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate

ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate (PubChem CID 118472993) has the molecular formula C17H21F2N3O3S and a molecular weight of 385.44 g/mol. Its IUPAC name is ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate
PubChem CID118472993
Molecular FormulaC17H21F2N3O3S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Nameethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(NC(=S)NC(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H21F2N3O3S/c1-2-25-17(24)21-12-6-4-11(5-7-12)20-16(26)22-15(23)10-3-8-13(18)14(19)9-10/h3,8-9,11-12H,2,4-7H2,1H3,(H,21,24)(H2,20,22,23,26)
InChIKeyAEKDFWFKFVBGKO-UHFFFAOYSA-N
XLogP2.63
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 67966843
ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 67967023
ethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate
CID 160599587
ethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate
CID 153035985
ethyl (1R,5S)-3-[2-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70692025
4-chloro-N-(cyclopentylcarbamothioyl)benzamide
CID 4922300
ethyl N-[4-(methylamino)cyclohexyl]carbamate
CID 43653652
N-(cyclohexylcarbamothioyl)-4-methylbenzamide
CID 923682
N-(4-cyanocyclohexyl)-3,4-difluorobenzamide
CID 115270179
ethyl 2-[cyclopropyl-(3,4-difluorobenzoyl)amino]acetate
CID 61410094
methyl N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]carbamate
CID 110821660
methyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate
CID 17178596

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate?
The IUPAC name of ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate (CID 118472993) is ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate.
What is the SMILES notation for ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate?
The canonical SMILES for ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate is CCOC(=O)NC1CCC(NC(=S)NC(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate?
The InChIKey is AEKDFWFKFVBGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O3S/c1-2-25-17(24)21-12-6-4-11(5-7-12)20-16(26)22-15(23)10-3-8-13(18)14(19)9-10/h3,8-9,11-12H,2,4-7H2,1H3,(H,21,24)(H2,20,22,23,26).
What are the key properties of ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate?
ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate has a molecular weight of 385.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate is sourced from PubChem (CID 118472993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).