N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide

C22H23BrN4O4S — CID 3255654

IUPACN-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
SMILESCCc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)c(Br)c1
InChIInChI=1S/C22H23BrN4O4S/c1-2-13-3-10-18(17(23)11-13)31-12-19(28)25-22(32)27-26-21(30)15-6-8-16(9-7-15)24-20(29)14-4-5-14/h3,6-11,14H,2,4-5,12H2,1H3,(H,24,29)(H,26,30)(H2,25,27,28,32)
InChIKeyNWNOIBQQQVQGRW-UHFFFAOYSA-N
MW519.42 g/mol
LogP3.07
Rot. Bonds7

About N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide

N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide (PubChem CID 3255654) has the molecular formula C22H23BrN4O4S and a molecular weight of 519.42 g/mol. Its IUPAC name is N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
PubChem CID3255654
Molecular FormulaC22H23BrN4O4S
Molecular Weight519.42 g/mol
Exact Mass518.06
IUPAC NameN-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
SMILESCCc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)c(Br)c1
InChIInChI=1S/C22H23BrN4O4S/c1-2-13-3-10-18(17(23)11-13)31-12-19(28)25-22(32)27-26-21(30)15-6-8-16(9-7-15)24-20(29)14-4-5-14/h3,6-11,14H,2,4-5,12H2,1H3,(H,24,29)(H,26,30)(H2,25,27,28,32)
InChIKeyNWNOIBQQQVQGRW-UHFFFAOYSA-N
XLogP3.07
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.42
LogP ≤ 53.07
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

N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4504416
N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3293927
2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3255658
3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4956224
N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4508218
N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4509981
1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide
CID 4927256
N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17350317
N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 4505741
N-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4960820
methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate
CID 3251592
N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4506581

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide (CID 3255654) is N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide is CCc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)c(Br)c1.
What is the InChIKey of N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
The InChIKey is NWNOIBQQQVQGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O4S/c1-2-13-3-10-18(17(23)11-13)31-12-19(28)25-22(32)27-26-21(30)15-6-8-16(9-7-15)24-20(29)14-4-5-14/h3,6-11,14H,2,4-5,12H2,1H3,(H,24,29)(H,26,30)(H2,25,27,28,32).
What are the key properties of N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide has a molecular weight of 519.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 3255654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).