N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide

C15H12BrN3O3S — CID 1345056

IUPACN-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC(=S)Nc2ccc(Br)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H12BrN3O3S/c1-9-12(3-2-4-13(9)19(21)22)14(20)18-15(23)17-11-7-5-10(16)6-8-11/h2-8H,1H3,(H2,17,18,20,23)
InChIKeyIUQNCZLKGZEOMU-UHFFFAOYSA-N
MW394.25 g/mol
LogP3.79
Rot. Bonds3

About N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide

N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide (PubChem CID 1345056) has the molecular formula C15H12BrN3O3S and a molecular weight of 394.25 g/mol. Its IUPAC name is N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
PubChem CID1345056
Molecular FormulaC15H12BrN3O3S
Molecular Weight394.25 g/mol
Exact Mass392.98
IUPAC NameN-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC(=S)Nc2ccc(Br)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H12BrN3O3S/c1-9-12(3-2-4-13(9)19(21)22)14(20)18-15(23)17-11-7-5-10(16)6-8-11/h2-8H,1H3,(H2,17,18,20,23)
InChIKeyIUQNCZLKGZEOMU-UHFFFAOYSA-N
XLogP3.79
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.79
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

N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
CID 5230071
N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide
CID 60552508
2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
CID 18823108
N-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17115643
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
2-methyl-3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318254
2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110015
N-(3-bromophenyl)-2-methyl-3-nitrobenzamide
CID 799056
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1344873
2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 2905162
N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide
CID 115936424

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide (CID 1345056) is N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NC(=S)Nc2ccc(Br)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide?
The InChIKey is IUQNCZLKGZEOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O3S/c1-9-12(3-2-4-13(9)19(21)22)14(20)18-15(23)17-11-7-5-10(16)6-8-11/h2-8H,1H3,(H2,17,18,20,23).
What are the key properties of N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide?
N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide has a molecular weight of 394.25 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 1345056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).