2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide

C15H14BrN3O3S2 — CID 3491325

IUPAC2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide
SMILESCc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)c1cccs1
InChIInChI=1S/C15H14BrN3O3S2/c1-9-7-10(16)4-5-11(9)22-8-13(20)17-15(23)19-18-14(21)12-3-2-6-24-12/h2-7H,8H2,1H3,(H,18,21)(H2,17,19,20,23)
InChIKeyONTZXMWGBQCNAH-UHFFFAOYSA-N
MW428.33 g/mol
LogP2.53
Rot. Bonds4

About 2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide

2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide (PubChem CID 3491325) has the molecular formula C15H14BrN3O3S2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide
PubChem CID3491325
Molecular FormulaC15H14BrN3O3S2
Molecular Weight428.33 g/mol
Exact Mass426.97
IUPAC Name2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide
SMILESCc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)c1cccs1
InChIInChI=1S/C15H14BrN3O3S2/c1-9-7-10(16)4-5-11(9)22-8-13(20)17-15(23)19-18-14(21)12-3-2-6-24-12/h2-7H,8H2,1H3,(H,18,21)(H2,17,19,20,23)
InChIKeyONTZXMWGBQCNAH-UHFFFAOYSA-N
XLogP2.53
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 52.53
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-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3486933
2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 3494956
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513457
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3259623
2-(2-nitrophenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide
CID 3327759
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4937205
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
CID 5088862
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 17353395
N-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 5117432
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357717
N'-[2-(3-bromophenoxy)acetyl]thiophene-2-carbohydrazide
CID 35933556

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide (CID 3491325) is 2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide is Cc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)c1cccs1.
What is the InChIKey of 2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide?
The InChIKey is ONTZXMWGBQCNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O3S2/c1-9-7-10(16)4-5-11(9)22-8-13(20)17-15(23)19-18-14(21)12-3-2-6-24-12/h2-7H,8H2,1H3,(H,18,21)(H2,17,19,20,23).
What are the key properties of 2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide?
2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide has a molecular weight of 428.33 g/mol, XLogP of 2.53, 4 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-[(thiophene-2-carbonylamino)carbamothioyl]acetamide is sourced from PubChem (CID 3491325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).