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

C19H20BrN3O3S — CID 17045993

IUPACN-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2OC(C)C)cc1Br
InChIInChI=1S/C19H20BrN3O3S/c1-11(2)26-16-7-5-4-6-14(16)18(25)21-19(27)23-22-17(24)13-9-8-12(3)15(20)10-13/h4-11H,1-3H3,(H,22,24)(H2,21,23,25,27)
InChIKeyFQENBJUROORZEE-UHFFFAOYSA-N
MW450.36 g/mol
LogP3.49
Rot. Bonds4

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

N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17045993) has the molecular formula C19H20BrN3O3S and a molecular weight of 450.36 g/mol. Its IUPAC name is N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17045993
Molecular FormulaC19H20BrN3O3S
Molecular Weight450.36 g/mol
Exact Mass449.04
IUPAC NameN-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2OC(C)C)cc1Br
InChIInChI=1S/C19H20BrN3O3S/c1-11(2)26-16-7-5-4-6-14(16)18(25)21-19(27)23-22-17(24)13-9-8-12(3)15(20)10-13/h4-11H,1-3H3,(H,22,24)(H2,21,23,25,27)
InChIKeyFQENBJUROORZEE-UHFFFAOYSA-N
XLogP3.49
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.49
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

3-bromo-N-[[(2-bromobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356132
N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045953
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-propan-2-yloxybenzamide
CID 17356122
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045980
3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3528224
3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356066
3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide
CID 3341944
5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052112
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046007
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046013
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045981
N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 26165046

Frequently Asked Questions

What is the IUPAC name of N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide (CID 17045993) is N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide is Cc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2OC(C)C)cc1Br.
What is the InChIKey of N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is FQENBJUROORZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S/c1-11(2)26-16-7-5-4-6-14(16)18(25)21-19(27)23-22-17(24)13-9-8-12(3)15(20)10-13/h4-11H,1-3H3,(H,22,24)(H2,21,23,25,27).
What are the key properties of N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide?
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 450.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17045993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).