N-[(3-chlorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide

C17H11ClN2O3S — CID 118855518

IUPACN-[(3-chlorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H11ClN2O3S/c18-11-5-3-6-12(9-11)19-17(24)20-15(21)13-8-10-4-1-2-7-14(10)23-16(13)22/h1-9H,(H2,19,20,21,24)
InChIKeyGYLPAOQHWGETRB-UHFFFAOYSA-N
MW358.81 g/mol
LogP3.57
Rot. Bonds2

About N-[(3-chlorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide

N-[(3-chlorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide (PubChem CID 118855518) has the molecular formula C17H11ClN2O3S and a molecular weight of 358.81 g/mol. Its IUPAC name is N-[(3-chlorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide
PubChem CID118855518
Molecular FormulaC17H11ClN2O3S
Molecular Weight358.81 g/mol
Exact Mass358.02
IUPAC NameN-[(3-chlorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H11ClN2O3S/c18-11-5-3-6-12(9-11)19-17(24)20-15(21)13-8-10-4-1-2-7-14(10)23-16(13)22/h1-9H,(H2,19,20,21,24)
InChIKeyGYLPAOQHWGETRB-UHFFFAOYSA-N
XLogP3.57
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 53.57
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-chlorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide (CID 118855518) is N-[(3-chlorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide is O=C(NC(=S)Nc1cccc(Cl)c1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[(3-chlorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
The InChIKey is GYLPAOQHWGETRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O3S/c18-11-5-3-6-12(9-11)19-17(24)20-15(21)13-8-10-4-1-2-7-14(10)23-16(13)22/h1-9H,(H2,19,20,21,24).
What are the key properties of N-[(3-chlorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
N-[(3-chlorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide has a molecular weight of 358.81 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)carbamothioyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 118855518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).