N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide

C20H21BrN4O5S — CID 4922520

IUPACN-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
SMILESCC(C)(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C20H21BrN4O5S/c1-20(2,3)13-6-9-16(15(21)10-13)30-11-17(26)23-24-19(31)22-18(27)12-4-7-14(8-5-12)25(28)29/h4-10H,11H2,1-3H3,(H,23,26)(H2,22,24,27,31)
InChIKeyPVHYYMCAGXHERB-UHFFFAOYSA-N
MW509.38 g/mol
LogP3.37
Rot. Bonds5

About N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide

N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide (PubChem CID 4922520) has the molecular formula C20H21BrN4O5S and a molecular weight of 509.38 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
PubChem CID4922520
Molecular FormulaC20H21BrN4O5S
Molecular Weight509.38 g/mol
Exact Mass508.04
IUPAC NameN-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
SMILESCC(C)(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C20H21BrN4O5S/c1-20(2,3)13-6-9-16(15(21)10-13)30-11-17(26)23-24-19(31)22-18(27)12-4-7-14(8-5-12)25(28)29/h4-10H,11H2,1-3H3,(H,23,26)(H2,22,24,27,31)
InChIKeyPVHYYMCAGXHERB-UHFFFAOYSA-N
XLogP3.37
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.38
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide
CID 4922335
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 3464004
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
CID 4922470
3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4956217
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide
CID 4951428
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 4922414
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 3356922
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4922523
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4778882
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide
CID 3341936
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17150251

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide (CID 4922520) is N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide is CC(C)(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c(Br)c1.
What is the InChIKey of N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide?
The InChIKey is PVHYYMCAGXHERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O5S/c1-20(2,3)13-6-9-16(15(21)10-13)30-11-17(26)23-24-19(31)22-18(27)12-4-7-14(8-5-12)25(28)29/h4-10H,11H2,1-3H3,(H,23,26)(H2,22,24,27,31).
What are the key properties of N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide?
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide has a molecular weight of 509.38 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 4922520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).