N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide

C21H24N4O5S — CID 21215527

IUPACN-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H24N4O5S/c1-4-5-6-19(26)23-16-10-9-15(12-18(16)30-3)22-21(31)24-20(27)14-8-7-13(2)17(11-14)25(28)29/h7-12H,4-6H2,1-3H3,(H,23,26)(H2,22,24,27,31)
InChIKeyYDNQWEPXUYQMAB-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.17
Rot. Bonds8

About N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide

N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide (PubChem CID 21215527) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
PubChem CID21215527
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC NameN-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H24N4O5S/c1-4-5-6-19(26)23-16-10-9-15(12-18(16)30-3)22-21(31)24-20(27)14-8-7-13(2)17(11-14)25(28)29/h7-12H,4-6H2,1-3H3,(H,23,26)(H2,22,24,27,31)
InChIKeyYDNQWEPXUYQMAB-UHFFFAOYSA-N
XLogP4.17
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-methoxy-4-(pentanoylamino)phenyl]-4-methyl-3-nitrobenzamide
CID 3776414
N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4028321
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336942
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139335
2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 17115591
2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 21215486
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147
4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823026
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865
N-[3-methoxy-4-(pentanoylamino)phenyl]hexanamide
CID 5120447
N-[3-methoxy-4-(pentanoylamino)phenyl]-3,5-dimethylbenzamide
CID 2210417

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide (CID 21215527) is N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide is CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
The InChIKey is YDNQWEPXUYQMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-4-5-6-19(26)23-16-10-9-15(12-18(16)30-3)22-21(31)24-20(27)14-8-7-13(2)17(11-14)25(28)29/h7-12H,4-6H2,1-3H3,(H,23,26)(H2,22,24,27,31).
What are the key properties of N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide has a molecular weight of 444.51 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 21215527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).