methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate

C18H19N3O4S — CID 13166500

IUPACmethyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate
SMILESCCC(=O)Nc1cc(Oc2ccccc2)ccc1NC(=S)NC(=O)OC
InChIInChI=1S/C18H19N3O4S/c1-3-16(22)19-15-11-13(25-12-7-5-4-6-8-12)9-10-14(15)20-17(26)21-18(23)24-2/h4-11H,3H2,1-2H3,(H,19,22)(H2,20,21,23,26)
InChIKeyVEUHWPQVQVHHET-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.88
Rot. Bonds5

About methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate

methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate (PubChem CID 13166500) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate
PubChem CID13166500
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Namemethyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate
SMILESCCC(=O)Nc1cc(Oc2ccccc2)ccc1NC(=S)NC(=O)OC
InChIInChI=1S/C18H19N3O4S/c1-3-16(22)19-15-11-13(25-12-7-5-4-6-8-12)9-10-14(15)20-17(26)21-18(23)24-2/h4-11H,3H2,1-2H3,(H,19,22)(H2,20,21,23,26)
InChIKeyVEUHWPQVQVHHET-UHFFFAOYSA-N
XLogP3.88
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate
CID 21438522
methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate
CID 21451886
methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate
CID 57151450
methyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate
CID 21438488
methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 21412487
methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate
CID 13023189
methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine
CID 139194452
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 46760871
N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide
CID 46760838
methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate
CID 54478418
ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate
CID 3270302
N-[(2-methylphenyl)carbamothioyl]propanamide
CID 884642

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate?
The IUPAC name of methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate (CID 13166500) is methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate?
The canonical SMILES for methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate is CCC(=O)Nc1cc(Oc2ccccc2)ccc1NC(=S)NC(=O)OC.
What is the InChIKey of methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate?
The InChIKey is VEUHWPQVQVHHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-3-16(22)19-15-11-13(25-12-7-5-4-6-8-12)9-10-14(15)20-17(26)21-18(23)24-2/h4-11H,3H2,1-2H3,(H,19,22)(H2,20,21,23,26).
What are the key properties of methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate?
methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate has a molecular weight of 373.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate is sourced from PubChem (CID 13166500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).