ethyl N-[(4-phenylanilino)carbamothioyl]carbamate

C16H17N3O2S — CID 102449319

IUPACethyl N-[(4-phenylanilino)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NNc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-2-21-16(20)17-15(22)19-18-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,18H,2H2,1H3,(H2,17,19,20,22)
InChIKeyJGBAJQLHEISBQB-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.30
Rot. Bonds4

About ethyl N-[(4-phenylanilino)carbamothioyl]carbamate

ethyl N-[(4-phenylanilino)carbamothioyl]carbamate (PubChem CID 102449319) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is ethyl N-[(4-phenylanilino)carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-phenylanilino)carbamothioyl]carbamate
PubChem CID102449319
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Nameethyl N-[(4-phenylanilino)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NNc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-2-21-16(20)17-15(22)19-18-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,18H,2H2,1H3,(H2,17,19,20,22)
InChIKeyJGBAJQLHEISBQB-UHFFFAOYSA-N
XLogP3.30
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(anilinocarbamoyl)carbamate
CID 11020506
ethyl N-[(4-phenylphenyl)methyl]carbamate
CID 90935573
ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate
CID 86625912
1-(4-methylanilino)-3-phenylthiourea
CID 3293751
ethyl N-(methylcarbamothioyl)carbamate
CID 45032345
ethyl N-[3-[(4-phenylphenyl)carbamoyl]phenyl]carbamate
CID 46580788
ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate
CID 135909466
ethyl 2-(anilinocarbamothioylsulfanyl)propanoate
CID 18736483
ethyl N-[(3-iodophenyl)carbamothioyl]carbamate
CID 86625894
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
ethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate
CID 134092330

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-phenylanilino)carbamothioyl]carbamate?
The IUPAC name of ethyl N-[(4-phenylanilino)carbamothioyl]carbamate (CID 102449319) is ethyl N-[(4-phenylanilino)carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[(4-phenylanilino)carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[(4-phenylanilino)carbamothioyl]carbamate is CCOC(=O)NC(=S)NNc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl N-[(4-phenylanilino)carbamothioyl]carbamate?
The InChIKey is JGBAJQLHEISBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-2-21-16(20)17-15(22)19-18-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,18H,2H2,1H3,(H2,17,19,20,22).
What are the key properties of ethyl N-[(4-phenylanilino)carbamothioyl]carbamate?
ethyl N-[(4-phenylanilino)carbamothioyl]carbamate has a molecular weight of 315.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-phenylanilino)carbamothioyl]carbamate is sourced from PubChem (CID 102449319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).