N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

C28H26N2O4S — CID 17112234

IUPACN-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C28H26N2O4S/c1-17(2)16-33-22-12-10-19(11-13-22)26(31)30-28(35)29-24-15-20(9-8-18(24)3)23-14-21-6-4-5-7-25(21)34-27(23)32/h4-15,17H,16H2,1-3H3,(H2,29,30,31,35)
InChIKeyMLVPOMOJJTZGAK-UHFFFAOYSA-N
MW486.59 g/mol
LogP5.93
Rot. Bonds6

About N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 17112234) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID17112234
Molecular FormulaC28H26N2O4S
Molecular Weight486.59 g/mol
Exact Mass486.16
IUPAC NameN-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C28H26N2O4S/c1-17(2)16-33-22-12-10-19(11-13-22)26(31)30-28(35)29-24-15-20(9-8-18(24)3)23-14-21-6-4-5-7-25(21)34-27(23)32/h4-15,17H,16H2,1-3H3,(H2,29,30,31,35)
InChIKeyMLVPOMOJJTZGAK-UHFFFAOYSA-N
XLogP5.93
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.93
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

N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17103066
3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17103003
4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 17112179
5-(3,4-dimethylphenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3914556
2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2231738
5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17314213
5-(4-chlorophenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17112316
3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17109812
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide
CID 21169828
N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 4937586
2,3,5,6-tetrafluoro-4-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17315609
N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 17112234) is N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1.
What is the InChIKey of N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is MLVPOMOJJTZGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4S/c1-17(2)16-33-22-12-10-19(11-13-22)26(31)30-28(35)29-24-15-20(9-8-18(24)3)23-14-21-6-4-5-7-25(21)34-27(23)32/h4-15,17H,16H2,1-3H3,(H2,29,30,31,35).
What are the key properties of N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 486.59 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17112234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).