2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide

C18H16BrCl2N3O4S — CID 3491324

IUPAC2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16BrCl2N3O4S/c1-10-6-11(19)2-4-14(10)27-8-16(25)22-18(29)24-23-17(26)9-28-15-5-3-12(20)7-13(15)21/h2-7H,8-9H2,1H3,(H,23,26)(H2,22,24,25,29)
InChIKeyKGJSVKLISFFGRQ-UHFFFAOYSA-N
MW521.22 g/mol
LogP3.54
Rot. Bonds6

About 2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide

2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide (PubChem CID 3491324) has the molecular formula C18H16BrCl2N3O4S and a molecular weight of 521.22 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
PubChem CID3491324
Molecular FormulaC18H16BrCl2N3O4S
Molecular Weight521.22 g/mol
Exact Mass518.94
IUPAC Name2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16BrCl2N3O4S/c1-10-6-11(19)2-4-14(10)27-8-16(25)22-18(29)24-23-17(26)9-28-15-5-3-12(20)7-13(15)21/h2-7H,8-9H2,1H3,(H,23,26)(H2,22,24,25,29)
InChIKeyKGJSVKLISFFGRQ-UHFFFAOYSA-N
XLogP3.54
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.22
LogP ≤ 53.54
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

2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide
CID 3494955
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4937205
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3259623
5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352392
5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352377
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293723
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506243
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513457
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293934
4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
CID 4505747
2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3486933

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide (CID 3491324) is 2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide is Cc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide?
The InChIKey is KGJSVKLISFFGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrCl2N3O4S/c1-10-6-11(19)2-4-14(10)27-8-16(25)22-18(29)24-23-17(26)9-28-15-5-3-12(20)7-13(15)21/h2-7H,8-9H2,1H3,(H,23,26)(H2,22,24,25,29).
What are the key properties of 2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide?
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide has a molecular weight of 521.22 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide is sourced from PubChem (CID 3491324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).