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

C18H14N2O4S — CID 118855515

IUPACN-[(2-methoxyphenyl)carbamothioyl]-2-oxochromene-3-carboxamide
SMILESCOc1ccccc1NC(=S)NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H14N2O4S/c1-23-15-9-5-3-7-13(15)19-18(25)20-16(21)12-10-11-6-2-4-8-14(11)24-17(12)22/h2-10H,1H3,(H2,19,20,21,25)
InChIKeyLNGHOWOFDNAHRS-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.93
Rot. Bonds3

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

N-[(2-methoxyphenyl)carbamothioyl]-2-oxochromene-3-carboxamide (PubChem CID 118855515) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)carbamothioyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)carbamothioyl]-2-oxochromene-3-carboxamide
PubChem CID118855515
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC NameN-[(2-methoxyphenyl)carbamothioyl]-2-oxochromene-3-carboxamide
SMILESCOc1ccccc1NC(=S)NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H14N2O4S/c1-23-15-9-5-3-7-13(15)19-18(25)20-16(21)12-10-11-6-2-4-8-14(11)24-17(12)22/h2-10H,1H3,(H2,19,20,21,25)
InChIKeyLNGHOWOFDNAHRS-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-oxo-N-p-tolyl-2H-chromene-3-carboxamide
CID 599290
N-(4-methoxyphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 745287
N-(3-Methylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 599289
2-oxo-N-phenyl-2H-chromene-3-carboxamide
CID 341782
3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one
CID 3380837
1-(2-Oxo-2H-chromene-3-carbonyl)-3-(3-chloro-4-fluorophenyl)thiourea (2f)
CID 118855519
N-(2-ethoxyphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724209
N-(2,4-dimethoxyphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 749749
N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide
CID 2958923
N-((2-oxo-2H-chromen-6-yl)carbamothioyl)acetamide
CID 945468
N-(2-methylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724189
1-(2-Oxo-2H-chromene-3-carbonyl)-3-(3-methylphenyl)thiourea (2a)
CID 18884892

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)carbamothioyl]-2-oxochromene-3-carboxamide (CID 118855515) is N-[(2-methoxyphenyl)carbamothioyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)carbamothioyl]-2-oxochromene-3-carboxamide is COc1ccccc1NC(=S)NC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[(2-methoxyphenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
The InChIKey is LNGHOWOFDNAHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-23-15-9-5-3-7-13(15)19-18(25)20-16(21)12-10-11-6-2-4-8-14(11)24-17(12)22/h2-10H,1H3,(H2,19,20,21,25).
What are the key properties of N-[(2-methoxyphenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
N-[(2-methoxyphenyl)carbamothioyl]-2-oxochromene-3-carboxamide 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 N-[(2-methoxyphenyl)carbamothioyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 118855515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).