N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide

C17H10ClFN2O3S — CID 118855519

IUPACN-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide
SMILESO=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H10ClFN2O3S/c18-12-8-10(5-6-13(12)19)20-17(25)21-15(22)11-7-9-3-1-2-4-14(9)24-16(11)23/h1-8H,(H2,20,21,22,25)
InChIKeyMOGRBGIQGSZDSY-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.71
Rot. Bonds2

About N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide (PubChem CID 118855519) has the molecular formula C17H10ClFN2O3S and a molecular weight of 376.80 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide
PubChem CID118855519
Molecular FormulaC17H10ClFN2O3S
Molecular Weight376.80 g/mol
Exact Mass376.01
IUPAC NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide
SMILESO=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H10ClFN2O3S/c18-12-8-10(5-6-13(12)19)20-17(25)21-15(22)11-7-9-3-1-2-4-14(9)24-16(11)23/h1-8H,(H2,20,21,22,25)
InChIKeyMOGRBGIQGSZDSY-UHFFFAOYSA-N
XLogP3.71
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide (CID 118855519) is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide is O=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
The InChIKey is MOGRBGIQGSZDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O3S/c18-12-8-10(5-6-13(12)19)20-17(25)21-15(22)11-7-9-3-1-2-4-14(9)24-16(11)23/h1-8H,(H2,20,21,22,25).
What are the key properties of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide has a molecular weight of 376.80 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 118855519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).