N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide

C19H20N4O4S — CID 17194228

IUPACN-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O4S/c1-12(2)11-17(24)20-13-7-9-14(10-8-13)21-19(28)22-18(25)15-5-3-4-6-16(15)23(26)27/h3-10,12H,11H2,1-2H3,(H,20,24)(H2,21,22,25,28)
InChIKeyKJGVPJXMYRUFNC-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.71
Rot. Bonds6

About N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide

N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide (PubChem CID 17194228) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide
PubChem CID17194228
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O4S/c1-12(2)11-17(24)20-13-7-9-14(10-8-13)21-19(28)22-18(25)15-5-3-4-6-16(15)23(26)27/h3-10,12H,11H2,1-2H3,(H,20,24)(H2,21,22,25,28)
InChIKeyKJGVPJXMYRUFNC-UHFFFAOYSA-N
XLogP3.71
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17339969
2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194261
N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 882509
2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194322
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 3316580
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17079846
N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide
CID 17161921
N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 4939449
N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide
CID 17137444
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 2940125
N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1345056

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide (CID 17194228) is N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide is CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide?
The InChIKey is KJGVPJXMYRUFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-12(2)11-17(24)20-13-7-9-14(10-8-13)21-19(28)22-18(25)15-5-3-4-6-16(15)23(26)27/h3-10,12H,11H2,1-2H3,(H,20,24)(H2,21,22,25,28).
What are the key properties of N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide?
N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide has a molecular weight of 400.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 17194228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).