5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide

C21H24BrN3O3S — CID 17351164

IUPAC5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCc1ccccc1C(=O)NNC(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C
InChIInChI=1S/C21H24BrN3O3S/c1-13(2)10-11-28-18-9-8-15(22)12-17(18)19(26)23-21(29)25-24-20(27)16-7-5-4-6-14(16)3/h4-9,12-13H,10-11H2,1-3H3,(H,24,27)(H2,23,25,26,29)
InChIKeyCLWXVAKQCSFCJR-UHFFFAOYSA-N
MW478.41 g/mol
LogP4.13
Rot. Bonds6

About 5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide

5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 17351164) has the molecular formula C21H24BrN3O3S and a molecular weight of 478.41 g/mol. Its IUPAC name is 5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID17351164
Molecular FormulaC21H24BrN3O3S
Molecular Weight478.41 g/mol
Exact Mass477.07
IUPAC Name5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCc1ccccc1C(=O)NNC(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C
InChIInChI=1S/C21H24BrN3O3S/c1-13(2)10-11-28-18-9-8-15(22)12-17(18)19(26)23-21(29)25-24-20(27)16-7-5-4-6-14(16)3/h4-9,12-13H,10-11H2,1-3H3,(H,24,27)(H2,23,25,26,29)
InChIKeyCLWXVAKQCSFCJR-UHFFFAOYSA-N
XLogP4.13
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351158
5-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351166
5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide
CID 17351056
5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051325
5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17351237
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351221
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631
5-bromo-N'-(2-methylbenzoyl)-2-propoxybenzohydrazide
CID 17351741
5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17358076
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944814
5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351189
5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide
CID 17350953

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of 5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 17351164) is 5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide is Cc1ccccc1C(=O)NNC(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C.
What is the InChIKey of 5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is CLWXVAKQCSFCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3S/c1-13(2)10-11-28-18-9-8-15(22)12-17(18)19(26)23-21(29)25-24-20(27)16-7-5-4-6-14(16)3/h4-9,12-13H,10-11H2,1-3H3,(H,24,27)(H2,23,25,26,29).
What are the key properties of 5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 478.41 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17351164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).