3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide

C18H17BrN4O5S — CID 17356111

IUPAC3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C18H17BrN4O5S/c1-10(2)28-15-7-6-12(9-14(15)19)16(24)20-18(29)22-21-17(25)11-4-3-5-13(8-11)23(26)27/h3-10H,1-2H3,(H,21,25)(H2,20,22,24,29)
InChIKeyGHNNIRCAUQPXDU-UHFFFAOYSA-N
MW481.33 g/mol
LogP3.09
Rot. Bonds5

About 3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide

3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17356111) has the molecular formula C18H17BrN4O5S and a molecular weight of 481.33 g/mol. Its IUPAC name is 3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17356111
Molecular FormulaC18H17BrN4O5S
Molecular Weight481.33 g/mol
Exact Mass480.01
IUPAC Name3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C18H17BrN4O5S/c1-10(2)28-15-7-6-12(9-14(15)19)16(24)20-18(29)22-21-17(25)11-4-3-5-13(8-11)23(26)27/h3-10H,1-2H3,(H,21,25)(H2,20,22,24,29)
InChIKeyGHNNIRCAUQPXDU-UHFFFAOYSA-N
XLogP3.09
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 53.09
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

3-bromo-4-methoxy-N'-(3-nitrobenzoyl)benzohydrazide
CID 4654337
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-propan-2-yloxybenzamide
CID 17356122
3-bromo-N-[[(2-bromobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356132
3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356066
5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17094668
N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 3548289
3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 17356072
2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 4503735
3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17140780
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 3356922
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4778882
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide
CID 3346897

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide (CID 17356111) is 3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1Br.
What is the InChIKey of 3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is GHNNIRCAUQPXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O5S/c1-10(2)28-15-7-6-12(9-14(15)19)16(24)20-18(29)22-21-17(25)11-4-3-5-13(8-11)23(26)27/h3-10H,1-2H3,(H,21,25)(H2,20,22,24,29).
What are the key properties of 3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide?
3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 481.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17356111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).