5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide

C18H18BrN3O4S — CID 17351983

IUPAC5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C18H18BrN3O4S/c1-3-8-26-16-7-5-12(19)9-14(16)17(23)21-18(27)20-15-10-13(22(24)25)6-4-11(15)2/h4-7,9-10H,3,8H2,1-2H3,(H2,20,21,23,27)
InChIKeyMQGCDECKESGIJA-UHFFFAOYSA-N
MW452.33 g/mol
LogP4.58
Rot. Bonds6

About 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide

5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide (PubChem CID 17351983) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide
PubChem CID17351983
Molecular FormulaC18H18BrN3O4S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC Name5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C18H18BrN3O4S/c1-3-8-26-16-7-5-12(19)9-14(16)17(23)21-18(27)20-15-10-13(22(24)25)6-4-11(15)2/h4-7,9-10H,3,8H2,1-2H3,(H2,20,21,23,27)
InChIKeyMQGCDECKESGIJA-UHFFFAOYSA-N
XLogP4.58
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 54.58
H-Bond Donors ≤ 52
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

5-bromo-2-(3-methylbutoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 17350986
5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
CID 17353172
5-bromo-2-(3-methylbutoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 17350992
2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 17122964
5-bromo-N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350998
5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2898800
5-bromo-2-(2-methoxyethoxy)-N-(2-methyl-4-nitrophenyl)benzamide
CID 17357205
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 17350359
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide
CID 17143051
5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17350607

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide?
The IUPAC name of 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide (CID 17351983) is 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide?
The canonical SMILES for 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide is CCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide?
The InChIKey is MQGCDECKESGIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c1-3-8-26-16-7-5-12(19)9-14(16)17(23)21-18(27)20-15-10-13(22(24)25)6-4-11(15)2/h4-7,9-10H,3,8H2,1-2H3,(H2,20,21,23,27).
What are the key properties of 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide?
5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide has a molecular weight of 452.33 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide is sourced from PubChem (CID 17351983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).