N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide

C20H22N4O5S — CID 4928167

IUPACN-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
SMILESCC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O5S/c1-13(2)11-12-29-15-9-7-14(8-10-15)18(25)22-23-20(30)21-19(26)16-5-3-4-6-17(16)24(27)28/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H2,21,23,26,30)
InChIKeyUDYHIWWULFCTJB-UHFFFAOYSA-N
MW430.49 g/mol
LogP2.97
Rot. Bonds7

About N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide

N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide (PubChem CID 4928167) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
PubChem CID4928167
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC NameN-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
SMILESCC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O5S/c1-13(2)11-12-29-15-9-7-14(8-10-15)18(25)22-23-20(30)21-19(26)16-5-3-4-6-17(16)24(27)28/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H2,21,23,26,30)
InChIKeyUDYHIWWULFCTJB-UHFFFAOYSA-N
XLogP2.97
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.97
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'}

Analyze N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928170
4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4951043
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954816
N'-[4-(2-methoxyethoxy)benzoyl]-2-nitrobenzohydrazide
CID 17353581
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
N'-(4-ethoxybenzoyl)-2-nitrobenzohydrazide
CID 4948668
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 4923804
2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3469551
2-hydroxy-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 27693938
N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 17354136

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide (CID 4928167) is N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide is CC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide?
The InChIKey is UDYHIWWULFCTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-13(2)11-12-29-15-9-7-14(8-10-15)18(25)22-23-20(30)21-19(26)16-5-3-4-6-17(16)24(27)28/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H2,21,23,26,30).
What are the key properties of N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide?
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide has a molecular weight of 430.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 4928167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).