3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

C26H32BrN3O3S — CID 43878252

IUPAC3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1Br
InChIInChI=1S/C26H32BrN3O3S/c1-2-3-4-8-17-33-23-14-11-20(18-22(23)27)24(31)29-26(34)28-21-12-9-19(10-13-21)25(32)30-15-6-5-7-16-30/h9-14,18H,2-8,15-17H2,1H3,(H2,28,29,31,34)
InChIKeyWBTNBQLSMZBVHP-UHFFFAOYSA-N
MW546.53 g/mol
LogP6.16
Rot. Bonds9

About 3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 43878252) has the molecular formula C26H32BrN3O3S and a molecular weight of 546.53 g/mol. Its IUPAC name is 3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID43878252
Molecular FormulaC26H32BrN3O3S
Molecular Weight546.53 g/mol
Exact Mass545.13
IUPAC Name3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1Br
InChIInChI=1S/C26H32BrN3O3S/c1-2-3-4-8-17-33-23-14-11-20(18-22(23)27)24(31)29-26(34)28-21-12-9-19(10-13-21)25(32)30-15-6-5-7-16-30/h9-14,18H,2-8,15-17H2,1H3,(H2,28,29,31,34)
InChIKeyWBTNBQLSMZBVHP-UHFFFAOYSA-N
XLogP6.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4959765
3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4959772
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179864
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17197152
3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252572
3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide
CID 4959943
3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17205877

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 43878252) is 3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is WBTNBQLSMZBVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN3O3S/c1-2-3-4-8-17-33-23-14-11-20(18-22(23)27)24(31)29-26(34)28-21-12-9-19(10-13-21)25(32)30-15-6-5-7-16-30/h9-14,18H,2-8,15-17H2,1H3,(H2,28,29,31,34).
What are the key properties of 3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 546.53 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 43878252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).