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

C19H20BrN3O4S — CID 4982057

IUPACN-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C19H20BrN3O4S/c1-12(2)8-9-27-15-5-3-4-13(10-15)18(24)22-19(28)21-17-7-6-14(23(25)26)11-16(17)20/h3-7,10-12H,8-9H2,1-2H3,(H2,21,22,24,28)
InChIKeySZOCABSVMYREBO-UHFFFAOYSA-N
MW466.36 g/mol
LogP4.91
Rot. Bonds7

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

N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide (PubChem CID 4982057) has the molecular formula C19H20BrN3O4S and a molecular weight of 466.36 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
PubChem CID4982057
Molecular FormulaC19H20BrN3O4S
Molecular Weight466.36 g/mol
Exact Mass465.04
IUPAC NameN-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C19H20BrN3O4S/c1-12(2)8-9-27-15-5-3-4-13(10-15)18(24)22-19(28)21-17-7-6-14(23(25)26)11-16(17)20/h3-7,10-12H,8-9H2,1-2H3,(H2,21,22,24,28)
InChIKeySZOCABSVMYREBO-UHFFFAOYSA-N
XLogP4.91
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 54.91
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-methoxybenzamide
CID 22775551
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 54782116
3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4982048
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142648
N-(2-bromo-4-methylphenyl)-3-(3-methylbutoxy)benzamide
CID 54784402
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22777619
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982128
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955249
N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide
CID 4960310
3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098310
3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4981911

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide (CID 4982057) is N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide is CC(C)CCOc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)c1.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide?
The InChIKey is SZOCABSVMYREBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4S/c1-12(2)8-9-27-15-5-3-4-13(10-15)18(24)22-19(28)21-17-7-6-14(23(25)26)11-16(17)20/h3-7,10-12H,8-9H2,1-2H3,(H2,21,22,24,28).
What are the key properties of N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide?
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide has a molecular weight of 466.36 g/mol, XLogP of 4.91, 7 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-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4982057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).