N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide

C13H10ClFN2O2S — CID 670594

IUPACN-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C(=S)NCc1ccco1
InChIInChI=1S/C13H10ClFN2O2S/c14-10-6-8(3-4-11(10)15)17-12(18)13(20)16-7-9-2-1-5-19-9/h1-6H,7H2,(H,16,20)(H,17,18)
InChIKeyXTPIZABMHIBQCA-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.13
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide

N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide (PubChem CID 670594) has the molecular formula C13H10ClFN2O2S and a molecular weight of 312.75 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide
PubChem CID670594
Molecular FormulaC13H10ClFN2O2S
Molecular Weight312.75 g/mol
Exact Mass312.01
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C(=S)NCc1ccco1
InChIInChI=1S/C13H10ClFN2O2S/c14-10-6-8(3-4-11(10)15)17-12(18)13(20)16-7-9-2-1-5-19-9/h1-6H,7H2,(H,16,20)(H,17,18)
InChIKeyXTPIZABMHIBQCA-UHFFFAOYSA-N
XLogP3.13
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-(3-chloro-4-fluorophenyl)-2-N-(furan-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109134892
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-3-(furan-2-yl)-2-hydroxy-2-methylpropyl]oxamide
CID 99872764
N-(3,5-dimethoxyphenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide
CID 139833837
6-(3-chloro-4-fluoroanilino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109346391
6-(3-chloro-4-fluoroanilino)-N-(furan-2-ylmethyl)-2-methylpyrimidine-4-carboxamide
CID 109368165
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]oxamide
CID 95983710
1-(3-chloro-4-fluorophenyl)-3-(furan-2-yl)urea
CID 108868551
2-[(3,4-dichlorophenyl)carbamoylamino]-N-(furan-2-ylmethyl)acetamide
CID 18101847
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)acetamide
CID 38254473
3-N-(3,4-dichlorophenyl)-1-N-(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109054062
N-(3-chloro-4-fluorophenyl)-N'-[(E)-furan-2-ylmethylideneamino]oxamide
CID 6890226
2-(4-chloro-3-fluoroanilino)-N-(furan-2-ylmethyl)propanamide
CID 61470316

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide (CID 670594) is N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide is O=C(Nc1ccc(F)c(Cl)c1)C(=S)NCc1ccco1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide?
The InChIKey is XTPIZABMHIBQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2S/c14-10-6-8(3-4-11(10)15)17-12(18)13(20)16-7-9-2-1-5-19-9/h1-6H,7H2,(H,16,20)(H,17,18).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide?
N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide has a molecular weight of 312.75 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide is sourced from PubChem (CID 670594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).