3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide

C16H12BrClN4O5S — CID 4502347

IUPAC3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C16H12BrClN4O5S/c1-27-13-5-3-8(6-10(13)17)14(23)19-16(28)21-20-15(24)9-2-4-11(18)12(7-9)22(25)26/h2-7H,1H3,(H,20,24)(H2,19,21,23,28)
InChIKeyYQLDZAXIRSOBCF-UHFFFAOYSA-N
MW487.72 g/mol
LogP2.97
Rot. Bonds4

About 3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide

3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide (PubChem CID 4502347) has the molecular formula C16H12BrClN4O5S and a molecular weight of 487.72 g/mol. Its IUPAC name is 3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide
PubChem CID4502347
Molecular FormulaC16H12BrClN4O5S
Molecular Weight487.72 g/mol
Exact Mass485.94
IUPAC Name3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C16H12BrClN4O5S/c1-27-13-5-3-8(6-10(13)17)14(23)19-16(28)21-20-15(24)9-2-4-11(18)12(7-9)22(25)26/h2-7H,1H3,(H,20,24)(H2,19,21,23,28)
InChIKeyYQLDZAXIRSOBCF-UHFFFAOYSA-N
XLogP2.97
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.72
LogP ≤ 52.97
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

4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 3555282
(E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 6092359
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3261815
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 5181933
N-[(4-acetamidophenyl)carbamothioyl]-4-chloro-3-nitrobenzamide
CID 5153706
4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
CID 4922985
3-bromo-4-methoxy-N'-(3-nitrobenzoyl)benzohydrazide
CID 4654337
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139335
3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343184
3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356111
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-4-chloro-3-nitrobenzohydrazide
CID 4633302

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide (CID 4502347) is 3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1Br.
What is the InChIKey of 3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide?
The InChIKey is YQLDZAXIRSOBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN4O5S/c1-27-13-5-3-8(6-10(13)17)14(23)19-16(28)21-20-15(24)9-2-4-11(18)12(7-9)22(25)26/h2-7H,1H3,(H,20,24)(H2,19,21,23,28).
What are the key properties of 3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide?
3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide has a molecular weight of 487.72 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 4502347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).