3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide

C20H21BrN4O6S — CID 4956217

IUPAC3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C20H21BrN4O6S/c1-2-3-10-30-17-9-4-13(11-16(17)21)19(27)22-20(32)24-23-18(26)12-31-15-7-5-14(6-8-15)25(28)29/h4-9,11H,2-3,10,12H2,1H3,(H,23,26)(H2,22,24,27,32)
InChIKeyDDDUEYVPRBENFL-UHFFFAOYSA-N
MW525.38 g/mol
LogP3.25
Rot. Bonds9

About 3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide

3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 4956217) has the molecular formula C20H21BrN4O6S and a molecular weight of 525.38 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID4956217
Molecular FormulaC20H21BrN4O6S
Molecular Weight525.38 g/mol
Exact Mass524.04
IUPAC Name3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C20H21BrN4O6S/c1-2-3-10-30-17-9-4-13(11-16(17)21)19(27)22-20(32)24-23-18(26)12-31-15-7-5-14(6-8-15)25(28)29/h4-9,11H,2-3,10,12H2,1H3,(H,23,26)(H2,22,24,27,32)
InChIKeyDDDUEYVPRBENFL-UHFFFAOYSA-N
XLogP3.25
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.38
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323
N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935987
3-bromo-4-(2-methoxyethoxy)-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 17356663
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 4922520
3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide
CID 4956014
3-bromo-4-ethoxy-N-[(4-nitroanilino)carbamothioyl]benzamide
CID 3952129
ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17074198
3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357122
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 3356922
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 3464004

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide (CID 4956217) is 3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is DDDUEYVPRBENFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O6S/c1-2-3-10-30-17-9-4-13(11-16(17)21)19(27)22-20(32)24-23-18(26)12-31-15-7-5-14(6-8-15)25(28)29/h4-9,11H,2-3,10,12H2,1H3,(H,23,26)(H2,22,24,27,32).
What are the key properties of 3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide?
3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 525.38 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4956217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).