N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide

C22H25BrN4O4S — CID 3352101

IUPACN-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
SMILESCc1cc(OCC(=O)NC(=S)NNC(=O)c2ccc(NC(=O)CC(C)C)cc2)ccc1Br
InChIInChI=1S/C22H25BrN4O4S/c1-13(2)10-19(28)24-16-6-4-15(5-7-16)21(30)26-27-22(32)25-20(29)12-31-17-8-9-18(23)14(3)11-17/h4-9,11,13H,10,12H2,1-3H3,(H,24,28)(H,26,30)(H2,25,27,29,32)
InChIKeyRTNUPCSLLIJSSG-UHFFFAOYSA-N
MW521.44 g/mol
LogP3.46
Rot. Bonds7

About N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide

N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide (PubChem CID 3352101) has the molecular formula C22H25BrN4O4S and a molecular weight of 521.44 g/mol. Its IUPAC name is N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
PubChem CID3352101
Molecular FormulaC22H25BrN4O4S
Molecular Weight521.44 g/mol
Exact Mass520.08
IUPAC NameN-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
SMILESCc1cc(OCC(=O)NC(=S)NNC(=O)c2ccc(NC(=O)CC(C)C)cc2)ccc1Br
InChIInChI=1S/C22H25BrN4O4S/c1-13(2)10-19(28)24-16-6-4-15(5-7-16)21(30)26-27-22(32)25-20(29)12-31-17-8-9-18(23)14(3)11-17/h4-9,11,13H,10,12H2,1-3H3,(H,24,28)(H,26,30)(H2,25,27,29,32)
InChIKeyRTNUPCSLLIJSSG-UHFFFAOYSA-N
XLogP3.46
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.44
LogP ≤ 53.46
H-Bond Donors ≤ 54
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-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide
CID 4511455
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952382
ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3377359
4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17353952
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922762
2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
CID 3378849
2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide
CID 3378855
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4936011
2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4512010
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-4-butan-2-yloxybenzohydrazide
CID 17141421
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466889
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide
CID 4954207

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide (CID 3352101) is N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide is Cc1cc(OCC(=O)NC(=S)NNC(=O)c2ccc(NC(=O)CC(C)C)cc2)ccc1Br.
What is the InChIKey of N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide?
The InChIKey is RTNUPCSLLIJSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O4S/c1-13(2)10-19(28)24-16-6-4-15(5-7-16)21(30)26-27-22(32)25-20(29)12-31-17-8-9-18(23)14(3)11-17/h4-9,11,13H,10,12H2,1-3H3,(H,24,28)(H,26,30)(H2,25,27,29,32).
What are the key properties of N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide?
N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide has a molecular weight of 521.44 g/mol, XLogP of 3.46, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 3352101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).