N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide

C19H19BrClN3O4S — CID 17046013

IUPACN-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C19H19BrClN3O4S/c1-11(2)28-15-6-4-3-5-13(15)18(26)22-19(29)24-23-17(25)10-27-16-8-7-12(21)9-14(16)20/h3-9,11H,10H2,1-2H3,(H,23,25)(H2,22,24,26,29)
InChIKeyKQTOPEUCDYXLAA-UHFFFAOYSA-N
MW500.80 g/mol
LogP3.60
Rot. Bonds6

About N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide

N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17046013) has the molecular formula C19H19BrClN3O4S and a molecular weight of 500.80 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17046013
Molecular FormulaC19H19BrClN3O4S
Molecular Weight500.80 g/mol
Exact Mass499.00
IUPAC NameN-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C19H19BrClN3O4S/c1-11(2)28-15-6-4-3-5-13(15)18(26)22-19(29)24-23-17(25)10-27-16-8-7-12(21)9-14(16)20/h3-9,11H,10H2,1-2H3,(H,23,25)(H2,22,24,26,29)
InChIKeyKQTOPEUCDYXLAA-UHFFFAOYSA-N
XLogP3.60
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.80
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045980
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-propoxybenzamide
CID 4949414
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide
CID 4926378
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide
CID 4926464
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045981
2-propan-2-yloxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17045941
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4980742
N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045953
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-propan-2-yloxybenzohydrazide
CID 17045697
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046005
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-2-propan-2-yloxybenzohydrazide
CID 17045696

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide (CID 17046013) is N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is KQTOPEUCDYXLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN3O4S/c1-11(2)28-15-6-4-3-5-13(15)18(26)22-19(29)24-23-17(25)10-27-16-8-7-12(21)9-14(16)20/h3-9,11H,10H2,1-2H3,(H,23,25)(H2,22,24,26,29).
What are the key properties of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide?
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 500.80 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17046013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).