N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide

C25H20N2O6S — CID 3737326

IUPACN-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc(OC)c1OC
InChIInChI=1S/C25H20N2O6S/c1-31-19-10-13(11-20(32-2)23(19)33-3)24(30)27-25(34)26-14-8-9-17-18(12-14)22(29)16-7-5-4-6-15(16)21(17)28/h4-12H,1-3H3,(H2,26,27,30,34)
InChIKeyOQMHTJDOKLQFIZ-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.61
Rot. Bonds5

About N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide

N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 3737326) has the molecular formula C25H20N2O6S and a molecular weight of 476.51 g/mol. Its IUPAC name is N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID3737326
Molecular FormulaC25H20N2O6S
Molecular Weight476.51 g/mol
Exact Mass476.10
IUPAC NameN-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc(OC)c1OC
InChIInChI=1S/C25H20N2O6S/c1-31-19-10-13(11-20(32-2)23(19)33-3)24(30)27-25(34)26-14-8-9-17-18(12-14)22(29)16-7-5-4-6-15(16)21(17)28/h4-12H,1-3H3,(H2,26,27,30,34)
InChIKeyOQMHTJDOKLQFIZ-UHFFFAOYSA-N
XLogP3.61
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2279251
N-[(3-fluoro-4-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2731090
3,4,5-trimethoxy-N-[[4-methyl-3-(2-phenylhydrazinyl)phenyl]carbamothioyl]benzamide
CID 88882873
N-(9,10-dioxoanthracen-2-yl)-2,3-dimethoxybenzamide
CID 7533072
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3934727
N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 3143413
3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067082
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 28688517
3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943199
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5178536
N-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide
CID 2892221

Frequently Asked Questions

What is the IUPAC name of N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide (CID 3737326) is N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc(OC)c1OC.
What is the InChIKey of N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is OQMHTJDOKLQFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6S/c1-31-19-10-13(11-20(32-2)23(19)33-3)24(30)27-25(34)26-14-8-9-17-18(12-14)22(29)16-7-5-4-6-15(16)21(17)28/h4-12H,1-3H3,(H2,26,27,30,34).
What are the key properties of N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 476.51 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3737326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).