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

C18H14N2O3S — CID 18884892

IUPACN-[(3-methylphenyl)carbamothioyl]-2-oxochromene-3-carboxamide
SMILESCc1cccc(NC(=S)NC(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C18H14N2O3S/c1-11-5-4-7-13(9-11)19-18(24)20-16(21)14-10-12-6-2-3-8-15(12)23-17(14)22/h2-10H,1H3,(H2,19,20,21,24)
InChIKeyMTJDMCIQVKRWTC-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.23
Rot. Bonds2

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

N-[(3-methylphenyl)carbamothioyl]-2-oxochromene-3-carboxamide (PubChem CID 18884892) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[(3-methylphenyl)carbamothioyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)carbamothioyl]-2-oxochromene-3-carboxamide
PubChem CID18884892
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC NameN-[(3-methylphenyl)carbamothioyl]-2-oxochromene-3-carboxamide
SMILESCc1cccc(NC(=S)NC(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C18H14N2O3S/c1-11-5-4-7-13(9-11)19-18(24)20-16(21)14-10-12-6-2-3-8-15(12)23-17(14)22/h2-10H,1H3,(H2,19,20,21,24)
InChIKeyMTJDMCIQVKRWTC-UHFFFAOYSA-N
XLogP3.23
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.23
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-methylphenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(3-methylphenyl)carbamothioyl]-2-oxochromene-3-carboxamide (CID 18884892) is N-[(3-methylphenyl)carbamothioyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(3-methylphenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(3-methylphenyl)carbamothioyl]-2-oxochromene-3-carboxamide is Cc1cccc(NC(=S)NC(=O)c2cc3ccccc3oc2=O)c1.
What is the InChIKey of N-[(3-methylphenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
The InChIKey is MTJDMCIQVKRWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-11-5-4-7-13(9-11)19-18(24)20-16(21)14-10-12-6-2-3-8-15(12)23-17(14)22/h2-10H,1H3,(H2,19,20,21,24).
What are the key properties of N-[(3-methylphenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
N-[(3-methylphenyl)carbamothioyl]-2-oxochromene-3-carboxamide has a molecular weight of 338.39 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)carbamothioyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 18884892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).