3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide

C19H20BrN3O3S — CID 5120244

IUPAC3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccc(C(C)(C)C)c(Br)c1
InChIInChI=1S/C19H20BrN3O3S/c1-11-5-7-13(23(25)26)10-16(11)21-18(27)22-17(24)12-6-8-14(15(20)9-12)19(2,3)4/h5-10H,1-4H3,(H2,21,22,24,27)
InChIKeyIHZQDMOXZVFFES-UHFFFAOYSA-N
MW450.36 g/mol
LogP5.09
Rot. Bonds3

About 3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide

3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide (PubChem CID 5120244) has the molecular formula C19H20BrN3O3S and a molecular weight of 450.36 g/mol. Its IUPAC name is 3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
PubChem CID5120244
Molecular FormulaC19H20BrN3O3S
Molecular Weight450.36 g/mol
Exact Mass449.04
IUPAC Name3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccc(C(C)(C)C)c(Br)c1
InChIInChI=1S/C19H20BrN3O3S/c1-11-5-7-13(23(25)26)10-16(11)21-18(27)22-17(24)12-6-8-14(15(20)9-12)19(2,3)4/h5-10H,1-4H3,(H2,21,22,24,27)
InChIKeyIHZQDMOXZVFFES-UHFFFAOYSA-N
XLogP5.09
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 55.09
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

3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 3373236
5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3283055
3-bromo-4-chloro-N-(2-methyl-5-nitrophenyl)benzamide
CID 103841659
4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 17141502
3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 5120786
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide
CID 4945834
3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide
CID 4956014
3-bromo-N-(2-methoxy-5-nitrophenyl)-4-methylbenzamide
CID 1013418
3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate
CID 6980514
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 2898707
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide
CID 22775551

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide (CID 5120244) is 3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide is Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccc(C(C)(C)C)c(Br)c1.
What is the InChIKey of 3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is IHZQDMOXZVFFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S/c1-11-5-7-13(23(25)26)10-16(11)21-18(27)22-17(24)12-6-8-14(15(20)9-12)19(2,3)4/h5-10H,1-4H3,(H2,21,22,24,27).
What are the key properties of 3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide?
3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 450.36 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 5120244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).