N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide

C24H18N2O3S — CID 1348809

IUPACN-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
SMILESCc1cc(NC(=S)NC(=O)c2ccccc2)ccc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C24H18N2O3S/c1-15-13-18(25-24(30)26-22(27)16-7-3-2-4-8-16)11-12-19(15)20-14-17-9-5-6-10-21(17)29-23(20)28/h2-14H,1H3,(H2,25,26,27,30)
InChIKeyPMJXPTYRLHQZGF-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.90
Rot. Bonds3

About N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide

N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (PubChem CID 1348809) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
PubChem CID1348809
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC NameN-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
SMILESCc1cc(NC(=S)NC(=O)c2ccccc2)ccc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C24H18N2O3S/c1-15-13-18(25-24(30)26-22(27)16-7-3-2-4-8-16)11-12-19(15)20-14-17-9-5-6-10-21(17)29-23(20)28/h2-14H,1H3,(H2,25,26,27,30)
InChIKeyPMJXPTYRLHQZGF-UHFFFAOYSA-N
XLogP4.90
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.90
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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Related Compounds

2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
CID 934228
N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide
CID 2958923
N-((2-oxo-2H-chromen-6-yl)carbamothioyl)acetamide
CID 945468
3-methoxy-N-[[(2-oxo-1-benzopyran-6-yl)amino]-sulfanylidenemethyl]benzamide
CID 2005948
4-methoxy-N-((2-oxo-2H-chromen-6-yl)carbamothioyl)benzamide
CID 2012106
Ethyl 4-({[(2-methoxyphenyl)carbonyl]carbamothioyl}amino)benzoate
CID 1018526
1-(2-Oxo-2H-chromene-3-carbonyl)-3-(3-methylphenyl)thiourea (2a)
CID 18884892
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048203
N-[4-(2-oxo-2H-chromen-3-yl)phenyl]propanamide
CID 1141750
4-Methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
CID 1304219
N-[3-methyl-4-(2-oxo-2H-chromen-3-yl)phenyl]-3-propoxybenzamide
CID 1717288
2,4-dimethyl-N-({[4-(2-oxo-2H-chromen-3-yl)phenyl]amino}carbonothioyl)benzamide
CID 2200235

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (CID 1348809) is N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is Cc1cc(NC(=S)NC(=O)c2ccccc2)ccc1-c1cc2ccccc2oc1=O.
What is the InChIKey of N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is PMJXPTYRLHQZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3S/c1-15-13-18(25-24(30)26-22(27)16-7-3-2-4-8-16)11-12-19(15)20-14-17-9-5-6-10-21(17)29-23(20)28/h2-14H,1H3,(H2,25,26,27,30).
What are the key properties of N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 414.49 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1348809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).