methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate

C13H17N3O3S — CID 21451886

IUPACmethyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate
SMILESCCCC(=O)Nc1ccccc1NC(=S)NC(=O)OC
InChIInChI=1S/C13H17N3O3S/c1-3-6-11(17)14-9-7-4-5-8-10(9)15-12(20)16-13(18)19-2/h4-5,7-8H,3,6H2,1-2H3,(H,14,17)(H2,15,16,18,20)
InChIKeyYEKYZDYGQOFZFS-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.48
Rot. Bonds4

About methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate

methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate (PubChem CID 21451886) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate
PubChem CID21451886
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Namemethyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate
SMILESCCCC(=O)Nc1ccccc1NC(=S)NC(=O)OC
InChIInChI=1S/C13H17N3O3S/c1-3-6-11(17)14-9-7-4-5-8-10(9)15-12(20)16-13(18)19-2/h4-5,7-8H,3,6H2,1-2H3,(H,14,17)(H2,15,16,18,20)
InChIKeyYEKYZDYGQOFZFS-UHFFFAOYSA-N
XLogP2.48
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.48
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

N-(naphthalen-1-ylcarbamothioyl)butanamide
CID 916625
methyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate
CID 21438488
methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine
CID 139194452
methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate
CID 54478418
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide
CID 890021
S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 6452783
N-[(2-cyanophenyl)carbamothioyl]butanamide
CID 833253
methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate
CID 13166500
ethane;N-(2-hydroxyphenyl)butanamide
CID 142538893
methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate
CID 13023189
N-[(2-methoxyphenyl)carbamothioyl]pentanamide
CID 19187716
N-(2-fluorophenyl)butanamide
CID 849021

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate?
The IUPAC name of methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate (CID 21451886) is methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate?
The canonical SMILES for methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate is CCCC(=O)Nc1ccccc1NC(=S)NC(=O)OC.
What is the InChIKey of methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate?
The InChIKey is YEKYZDYGQOFZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-3-6-11(17)14-9-7-4-5-8-10(9)15-12(20)16-13(18)19-2/h4-5,7-8H,3,6H2,1-2H3,(H,14,17)(H2,15,16,18,20).
What are the key properties of methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate?
methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate has a molecular weight of 295.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate is sourced from PubChem (CID 21451886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).