5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide

C18H17BrClN3O3S — CID 17052112

IUPAC5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C18H17BrClN3O3S/c1-10(2)26-15-8-7-11(19)9-13(15)16(24)21-18(27)23-22-17(25)12-5-3-4-6-14(12)20/h3-10H,1-2H3,(H,22,25)(H2,21,23,24,27)
InChIKeyKNXNIQGRXJGEMX-UHFFFAOYSA-N
MW470.78 g/mol
LogP3.84
Rot. Bonds4

About 5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide

5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17052112) has the molecular formula C18H17BrClN3O3S and a molecular weight of 470.78 g/mol. Its IUPAC name is 5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17052112
Molecular FormulaC18H17BrClN3O3S
Molecular Weight470.78 g/mol
Exact Mass468.99
IUPAC Name5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C18H17BrClN3O3S/c1-10(2)26-15-8-7-11(19)9-13(15)16(24)21-18(27)23-22-17(25)12-5-3-4-6-14(12)20/h3-10H,1-2H3,(H,22,25)(H2,21,23,24,27)
InChIKeyKNXNIQGRXJGEMX-UHFFFAOYSA-N
XLogP3.84
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.78
LogP ≤ 53.84
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

N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045953
5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17052032
5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17051960
5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051929
5-bromo-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052094
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17251819
N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046013
5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17051897
3-bromo-N-[[(2-bromobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356132
5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051916
5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357668

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide (CID 17052112) is 5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccccc1Cl.
What is the InChIKey of 5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is KNXNIQGRXJGEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O3S/c1-10(2)26-15-8-7-11(19)9-13(15)16(24)21-18(27)23-22-17(25)12-5-3-4-6-14(12)20/h3-10H,1-2H3,(H,22,25)(H2,21,23,24,27).
What are the key properties of 5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide?
5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 470.78 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17052112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).