2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate

C10H12FN3O2S — CID 83205178

IUPAC2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate
SMILESNC(=O)OCCNc1ccc(F)cc1C(N)=S
InChIInChI=1S/C10H12FN3O2S/c11-6-1-2-8(7(5-6)9(12)17)14-3-4-16-10(13)15/h1-2,5,14H,3-4H2,(H2,12,17)(H2,13,15)
InChIKeyLDGCHAUXNYVKRR-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.97
Rot. Bonds5

About 2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate

2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate (PubChem CID 83205178) has the molecular formula C10H12FN3O2S and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate.

Molecular Properties

Compound Name2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate
PubChem CID83205178
Molecular FormulaC10H12FN3O2S
Molecular Weight257.29 g/mol
Exact Mass257.06
IUPAC Name2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate
SMILESNC(=O)OCCNc1ccc(F)cc1C(N)=S
InChIInChI=1S/C10H12FN3O2S/c11-6-1-2-8(7(5-6)9(12)17)14-3-4-16-10(13)15/h1-2,5,14H,3-4H2,(H2,12,17)(H2,13,15)
InChIKeyLDGCHAUXNYVKRR-UHFFFAOYSA-N
XLogP0.97
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 63672707
2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673179
5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339147
2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide
CID 55234302
2-[2-(2-aminophenoxy)ethylamino]-5-fluorobenzamide
CID 63673977
2-(3-aminopropylamino)-5-fluorobenzamide
CID 63674481
5-amino-2-(2-carbamoyloxyethylamino)benzoic acid
CID 83203951
N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208479
methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate
CID 63674729
5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 55232902
2-(tert-butylamino)-5-fluorobenzenecarbothioamide
CID 63672652
methyl 5-amino-2-(2-carbamoyloxyethylamino)benzoate
CID 83203952

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate?
The IUPAC name of 2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate (CID 83205178) is 2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate.
What is the SMILES notation for 2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate?
The canonical SMILES for 2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate is NC(=O)OCCNc1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate?
The InChIKey is LDGCHAUXNYVKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O2S/c11-6-1-2-8(7(5-6)9(12)17)14-3-4-16-10(13)15/h1-2,5,14H,3-4H2,(H2,12,17)(H2,13,15).
What are the key properties of 2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate?
2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate has a molecular weight of 257.29 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate is sourced from PubChem (CID 83205178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).