3-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide

C18H14N2O4S — CID 2005948

IUPAC3-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)c1
InChIInChI=1S/C18H14N2O4S/c1-23-14-4-2-3-12(10-14)17(22)20-18(25)19-13-6-7-15-11(9-13)5-8-16(21)24-15/h2-10H,1H3,(H2,19,20,22,25)
InChIKeyGUHOUQQXGYIIHZ-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.93
Rot. Bonds3

About 3-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide

3-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide (PubChem CID 2005948) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is 3-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
PubChem CID2005948
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name3-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)c1
InChIInChI=1S/C18H14N2O4S/c1-23-14-4-2-3-12(10-14)17(22)20-18(25)19-13-6-7-15-11(9-13)5-8-16(21)24-15/h2-10H,1H3,(H2,19,20,22,25)
InChIKeyGUHOUQQXGYIIHZ-UHFFFAOYSA-N
XLogP2.93
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
CID 934228
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide
CID 2291466
N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide
CID 2958923
Methyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 3462293
N-((2-oxo-2H-chromen-6-yl)carbamothioyl)acetamide
CID 945468
N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 1348809
4-methoxy-N-((2-oxo-2H-chromen-6-yl)carbamothioyl)benzamide
CID 2012106
3-methoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 2902514
3-ethoxy-N-(phenylcarbamothioyl)benzamide
CID 883514
N-[2-(3-methoxyphenyl)-4-oxo-chromen-6-yl]acetamide
CID 49864135
1-(2-Oxo-2H-chromene-3-carbonyl)-3-(3-methylphenyl)thiourea (2a)
CID 18884892
Methyl 3-[(3-methoxybenzoyl)amino]benzoate
CID 747107

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
The IUPAC name of 3-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide (CID 2005948) is 3-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
The canonical SMILES for 3-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide is COc1cccc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)c1.
What is the InChIKey of 3-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
The InChIKey is GUHOUQQXGYIIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-23-14-4-2-3-12(10-14)17(22)20-18(25)19-13-6-7-15-11(9-13)5-8-16(21)24-15/h2-10H,1H3,(H2,19,20,22,25).
What are the key properties of 3-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
3-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide has a molecular weight of 354.39 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide is sourced from PubChem (CID 2005948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).