2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide

C19H20N4O5S — CID 4946165

IUPAC2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESCC(C)COc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O5S/c1-12(2)11-28-16-6-4-3-5-15(16)18(25)20-19(29)22-21-17(24)13-7-9-14(10-8-13)23(26)27/h3-10,12H,11H2,1-2H3,(H,21,24)(H2,20,22,25,29)
InChIKeyYVKGVRSCIVXOLH-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.58
Rot. Bonds6

About 2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide

2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4946165) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide
PubChem CID4946165
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESCC(C)COc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O5S/c1-12(2)11-28-16-6-4-3-5-15(16)18(25)20-19(29)22-21-17(24)13-7-9-14(10-8-13)23(26)27/h3-10,12H,11H2,1-2H3,(H,21,24)(H2,20,22,25,29)
InChIKeyYVKGVRSCIVXOLH-UHFFFAOYSA-N
XLogP2.58
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.58
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

2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 4946257
2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4927104
2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17123204
5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17051292
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4946157
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 4928167
5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17051291
3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17140780
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954816
4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933344
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 17074345
N-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide
CID 3138344

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide (CID 4946165) is 2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide is CC(C)COc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is YVKGVRSCIVXOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-12(2)11-28-16-6-4-3-5-15(16)18(25)20-19(29)22-21-17(24)13-7-9-14(10-8-13)23(26)27/h3-10,12H,11H2,1-2H3,(H,21,24)(H2,20,22,25,29).
What are the key properties of 2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide?
2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 416.46 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4946165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).