4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide

C19H21N3O3S — CID 3385860

IUPAC4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCc1c(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O3S/c1-12-15(6-5-7-16(12)22(24)25)20-18(26)21-17(23)13-8-10-14(11-9-13)19(2,3)4/h5-11H,1-4H3,(H2,20,21,23,26)
InChIKeyZJDBAZGUYJJZMD-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.33
Rot. Bonds3

About 4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide

4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 3385860) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
PubChem CID3385860
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCc1c(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O3S/c1-12-15(6-5-7-16(12)22(24)25)20-18(26)21-17(23)13-8-10-14(11-9-13)19(2,3)4/h5-11H,1-4H3,(H2,20,21,23,26)
InChIKeyZJDBAZGUYJJZMD-UHFFFAOYSA-N
XLogP4.33
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4948861
3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 17099522
3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3261815
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 22777618
3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 5172590
4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760825
4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide
CID 5153818
4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2893880
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
CID 916526
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide
CID 46760834
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide
CID 880254

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide (CID 3385860) is 4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide is Cc1c(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is ZJDBAZGUYJJZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-12-15(6-5-7-16(12)22(24)25)20-18(26)21-17(23)13-8-10-14(11-9-13)19(2,3)4/h5-11H,1-4H3,(H2,20,21,23,26).
What are the key properties of 4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 371.46 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 3385860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).