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

C24H27BrN4O4S — CID 4504416

IUPACN-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESCc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)c(Br)c1
InChIInChI=1S/C24H27BrN4O4S/c1-15-7-12-20(19(25)13-15)33-14-21(30)27-24(34)29-28-23(32)17-8-10-18(11-9-17)26-22(31)16-5-3-2-4-6-16/h7-13,16H,2-6,14H2,1H3,(H,26,31)(H,28,32)(H2,27,29,30,34)
InChIKeyYAMISOSVIYMYDH-UHFFFAOYSA-N
MW547.48 g/mol
LogP3.99
Rot. Bonds6

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

N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide (PubChem CID 4504416) has the molecular formula C24H27BrN4O4S and a molecular weight of 547.48 g/mol. Its IUPAC name is N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
PubChem CID4504416
Molecular FormulaC24H27BrN4O4S
Molecular Weight547.48 g/mol
Exact Mass546.09
IUPAC NameN-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESCc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)c(Br)c1
InChIInChI=1S/C24H27BrN4O4S/c1-15-7-12-20(19(25)13-15)33-14-21(30)27-24(34)29-28-23(32)17-8-10-18(11-9-17)26-22(31)16-5-3-2-4-6-16/h7-13,16H,2-6,14H2,1H3,(H,26,31)(H,28,32)(H2,27,29,30,34)
InChIKeyYAMISOSVIYMYDH-UHFFFAOYSA-N
XLogP3.99
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.48
LogP ≤ 53.99
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-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 3255654
N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3293927
N-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3495457
2-(2-bromo-4-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4504413
N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17350317
N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4506581
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-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17356671
N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4508218
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073185
3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4956224

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide (CID 4504416) is N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide is Cc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)c(Br)c1.
What is the InChIKey of N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide?
The InChIKey is YAMISOSVIYMYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O4S/c1-15-7-12-20(19(25)13-15)33-14-21(30)27-24(34)29-28-23(32)17-8-10-18(11-9-17)26-22(31)16-5-3-2-4-6-16/h7-13,16H,2-6,14H2,1H3,(H,26,31)(H,28,32)(H2,27,29,30,34).
What are the key properties of N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide?
N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide has a molecular weight of 547.48 g/mol, XLogP of 3.99, 6 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-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 4504416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).