N-[(2-oxochromen-6-yl)carbamothioyl]acetamide

C12H10N2O3S — CID 945468

IUPACN-[(2-oxochromen-6-yl)carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C12H10N2O3S/c1-7(15)13-12(18)14-9-3-4-10-8(6-9)2-5-11(16)17-10/h2-6H,1H3,(H2,13,14,15,18)
InChIKeyYFWVCBDLFPPKFY-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.63
Rot. Bonds1

About N-[(2-oxochromen-6-yl)carbamothioyl]acetamide

N-[(2-oxochromen-6-yl)carbamothioyl]acetamide (PubChem CID 945468) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is N-[(2-oxochromen-6-yl)carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[(2-oxochromen-6-yl)carbamothioyl]acetamide
PubChem CID945468
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC NameN-[(2-oxochromen-6-yl)carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C12H10N2O3S/c1-7(15)13-12(18)14-9-3-4-10-8(6-9)2-5-11(16)17-10/h2-6H,1H3,(H2,13,14,15,18)
InChIKeyYFWVCBDLFPPKFY-UHFFFAOYSA-N
XLogP1.63
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.63
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-[(2-oxochromen-6-yl)carbamothioyl]acetamide?
The IUPAC name of N-[(2-oxochromen-6-yl)carbamothioyl]acetamide (CID 945468) is N-[(2-oxochromen-6-yl)carbamothioyl]acetamide.
What is the SMILES notation for N-[(2-oxochromen-6-yl)carbamothioyl]acetamide?
The canonical SMILES for N-[(2-oxochromen-6-yl)carbamothioyl]acetamide is CC(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of N-[(2-oxochromen-6-yl)carbamothioyl]acetamide?
The InChIKey is YFWVCBDLFPPKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-7(15)13-12(18)14-9-3-4-10-8(6-9)2-5-11(16)17-10/h2-6H,1H3,(H2,13,14,15,18).
What are the key properties of N-[(2-oxochromen-6-yl)carbamothioyl]acetamide?
N-[(2-oxochromen-6-yl)carbamothioyl]acetamide has a molecular weight of 262.29 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-oxochromen-6-yl)carbamothioyl]acetamide is sourced from PubChem (CID 945468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).