3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide

C25H32BrN3O4S2 — CID 4959765

IUPAC3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Br
InChIInChI=1S/C25H32BrN3O4S2/c1-2-3-4-8-17-33-23-14-9-19(18-22(23)26)24(30)28-25(34)27-20-10-12-21(13-11-20)35(31,32)29-15-6-5-7-16-29/h9-14,18H,2-8,15-17H2,1H3,(H2,27,28,30,34)
InChIKeyYUKDPRWDUDKNDP-UHFFFAOYSA-N
MW582.59 g/mol
LogP5.71
Rot. Bonds10

About 3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide

3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide (PubChem CID 4959765) has the molecular formula C25H32BrN3O4S2 and a molecular weight of 582.59 g/mol. Its IUPAC name is 3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
PubChem CID4959765
Molecular FormulaC25H32BrN3O4S2
Molecular Weight582.59 g/mol
Exact Mass581.10
IUPAC Name3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Br
InChIInChI=1S/C25H32BrN3O4S2/c1-2-3-4-8-17-33-23-14-9-19(18-22(23)26)24(30)28-25(34)27-20-10-12-21(13-11-20)35(31,32)29-15-6-5-7-16-29/h9-14,18H,2-8,15-17H2,1H3,(H2,27,28,30,34)
InChIKeyYUKDPRWDUDKNDP-UHFFFAOYSA-N
XLogP5.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.59
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4959772
3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 4959480
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339653
3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 43878252
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350416
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-ethoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 17073769
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 4955793

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide (CID 4959765) is 3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The InChIKey is YUKDPRWDUDKNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O4S2/c1-2-3-4-8-17-33-23-14-9-19(18-22(23)26)24(30)28-25(34)27-20-10-12-21(13-11-20)35(31,32)29-15-6-5-7-16-29/h9-14,18H,2-8,15-17H2,1H3,(H2,27,28,30,34).
What are the key properties of 3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide has a molecular weight of 582.59 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4959765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).