ethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate

C12H14Cl2N2O3S — CID 47266788

IUPACethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate
SMILESCCOC(=O)NNC(=O)C(C)Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2N2O3S/c1-3-19-12(18)16-15-11(17)7(2)20-10-6-8(13)4-5-9(10)14/h4-7H,3H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyFAKDWGHPIOGGCL-UHFFFAOYSA-N
MW337.23 g/mol
LogP3.25
Rot. Bonds4

About ethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate

ethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate (PubChem CID 47266788) has the molecular formula C12H14Cl2N2O3S and a molecular weight of 337.23 g/mol. Its IUPAC name is ethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate
PubChem CID47266788
Molecular FormulaC12H14Cl2N2O3S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC Nameethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate
SMILESCCOC(=O)NNC(=O)C(C)Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2N2O3S/c1-3-19-12(18)16-15-11(17)7(2)20-10-6-8(13)4-5-9(10)14/h4-7H,3H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyFAKDWGHPIOGGCL-UHFFFAOYSA-N
XLogP3.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 119497529
2-(2,5-dichlorophenyl)sulfanylpentan-3-one
CID 60975325
(2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 8736537
2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide
CID 111433355
ethyl 2-(2,5-dichlorophenyl)sulfanylpentanoate
CID 83038841
(2R)-2-(2,5-dichlorophenyl)sulfanyl-N-(propan-2-ylcarbamoyl)propanamide
CID 8736586
ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate
CID 4307615
2-(2,5-dichlorophenyl)sulfanyl-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120830416
2-(2,5-dichlorophenyl)sulfanyl-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide
CID 55838058
N-(4-aminocyclohexyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 119477035
(2S)-2-(2,5-dichlorophenyl)sulfanyl-N-(3-methylphenyl)propanamide
CID 7870527
2-(2,5-dichlorophenyl)sulfanylbutanehydrazide
CID 63582266

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate?
The IUPAC name of ethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate (CID 47266788) is ethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate.
What is the SMILES notation for ethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate?
The canonical SMILES for ethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate is CCOC(=O)NNC(=O)C(C)Sc1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate?
The InChIKey is FAKDWGHPIOGGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3S/c1-3-19-12(18)16-15-11(17)7(2)20-10-6-8(13)4-5-9(10)14/h4-7H,3H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of ethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate?
ethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate has a molecular weight of 337.23 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate is sourced from PubChem (CID 47266788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).