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

C20H20BrCl2N3O4S — CID 3494955

IUPAC2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide
SMILESCc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H20BrCl2N3O4S/c1-12-9-13(21)4-6-16(12)30-11-19(28)24-20(31)26-25-18(27)3-2-8-29-17-7-5-14(22)10-15(17)23/h4-7,9-10H,2-3,8,11H2,1H3,(H,25,27)(H2,24,26,28,31)
InChIKeyKUACKJCPOMNKFU-UHFFFAOYSA-N
MW549.27 g/mol
LogP4.32
Rot. Bonds8

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

2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide (PubChem CID 3494955) has the molecular formula C20H20BrCl2N3O4S and a molecular weight of 549.27 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide
PubChem CID3494955
Molecular FormulaC20H20BrCl2N3O4S
Molecular Weight549.27 g/mol
Exact Mass546.97
IUPAC Name2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide
SMILESCc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H20BrCl2N3O4S/c1-12-9-13(21)4-6-16(12)30-11-19(28)24-20(31)26-25-18(27)3-2-8-29-17-7-5-14(22)10-15(17)23/h4-7,9-10H,2-3,8,11H2,1H3,(H,25,27)(H2,24,26,28,31)
InChIKeyKUACKJCPOMNKFU-UHFFFAOYSA-N
XLogP4.32
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.27
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4937205
3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide
CID 4511141
5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352392
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide
CID 5229244
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
CID 4923094
5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352377
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954178
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4501479
4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
CID 4505747
4-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 3289549

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide (CID 3494955) is 2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide is Cc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide?
The InChIKey is KUACKJCPOMNKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrCl2N3O4S/c1-12-9-13(21)4-6-16(12)30-11-19(28)24-20(31)26-25-18(27)3-2-8-29-17-7-5-14(22)10-15(17)23/h4-7,9-10H,2-3,8,11H2,1H3,(H,25,27)(H2,24,26,28,31).
What are the key properties of 2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide?
2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide has a molecular weight of 549.27 g/mol, XLogP of 4.32, 8 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-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide is sourced from PubChem (CID 3494955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).