N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide

C23H24BrClN4O4S — CID 3293927

IUPACN-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESO=C(COc1ccc(Br)cc1Cl)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C23H24BrClN4O4S/c24-16-8-11-19(18(25)12-16)33-13-20(30)27-23(34)29-28-22(32)15-6-9-17(10-7-15)26-21(31)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H,26,31)(H,28,32)(H2,27,29,30,34)
InChIKeyDRTSHZMYNKDMRS-UHFFFAOYSA-N
MW567.89 g/mol
LogP4.34
Rot. Bonds6

About N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide

N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide (PubChem CID 3293927) has the molecular formula C23H24BrClN4O4S and a molecular weight of 567.89 g/mol. Its IUPAC name is N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
PubChem CID3293927
Molecular FormulaC23H24BrClN4O4S
Molecular Weight567.89 g/mol
Exact Mass566.04
IUPAC NameN-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESO=C(COc1ccc(Br)cc1Cl)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C23H24BrClN4O4S/c24-16-8-11-19(18(25)12-16)33-13-20(30)27-23(34)29-28-22(32)15-6-9-17(10-7-15)26-21(31)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H,26,31)(H,28,32)(H2,27,29,30,34)
InChIKeyDRTSHZMYNKDMRS-UHFFFAOYSA-N
XLogP4.34
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.89
LogP ≤ 54.34
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
2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 3293725
N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 3255654
N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4508218
N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4506581
N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17350317
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide
CID 4502168
N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4509981
N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 4505741
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073185
N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17356671
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
CID 3365573

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide (CID 3293927) is N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide is O=C(COc1ccc(Br)cc1Cl)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide?
The InChIKey is DRTSHZMYNKDMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClN4O4S/c24-16-8-11-19(18(25)12-16)33-13-20(30)27-23(34)29-28-22(32)15-6-9-17(10-7-15)26-21(31)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H,26,31)(H,28,32)(H2,27,29,30,34).
What are the key properties of N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide?
N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide has a molecular weight of 567.89 g/mol, XLogP of 4.34, 6 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-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 3293927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).