N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide

C15H12BrN3O4S — CID 22775551

IUPACN-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C15H12BrN3O4S/c1-23-11-4-2-3-9(7-11)14(20)18-15(24)17-13-6-5-10(19(21)22)8-12(13)16/h2-8H,1H3,(H2,17,18,20,24)
InChIKeyCKUVJMGHOLAHQU-UHFFFAOYSA-N
MW410.25 g/mol
LogP3.49
Rot. Bonds4

About N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide

N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide (PubChem CID 22775551) has the molecular formula C15H12BrN3O4S and a molecular weight of 410.25 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide
PubChem CID22775551
Molecular FormulaC15H12BrN3O4S
Molecular Weight410.25 g/mol
Exact Mass408.97
IUPAC NameN-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C15H12BrN3O4S/c1-23-11-4-2-3-9(7-11)14(20)18-15(24)17-13-6-5-10(19(21)22)8-12(13)16/h2-8H,1H3,(H2,17,18,20,24)
InChIKeyCKUVJMGHOLAHQU-UHFFFAOYSA-N
XLogP3.49
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 53.49
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

N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982057
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142648
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide
CID 4945834
3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 54791565
3-methoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4992628
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 54782116
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22777619
N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 22779174
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2851049
3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 2927063
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22780703
3-fluoro-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 2897736

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide (CID 22775551) is N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)c1.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide?
The InChIKey is CKUVJMGHOLAHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O4S/c1-23-11-4-2-3-9(7-11)14(20)18-15(24)17-13-6-5-10(19(21)22)8-12(13)16/h2-8H,1H3,(H2,17,18,20,24).
What are the key properties of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide?
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide has a molecular weight of 410.25 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide is sourced from PubChem (CID 22775551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).