5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide

C24H31BrN4O4S2 — CID 17351055

IUPAC5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C24H31BrN4O4S2/c1-17(2)10-15-33-22-9-4-18(25)16-21(22)23(30)27-24(34)26-19-5-7-20(8-6-19)35(31,32)29-13-11-28(3)12-14-29/h4-9,16-17H,10-15H2,1-3H3,(H2,26,27,30,34)
InChIKeyFJHYNSBBXRVYDD-UHFFFAOYSA-N
MW583.57 g/mol
LogP3.94
Rot. Bonds8

About 5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide

5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide (PubChem CID 17351055) has the molecular formula C24H31BrN4O4S2 and a molecular weight of 583.57 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
PubChem CID17351055
Molecular FormulaC24H31BrN4O4S2
Molecular Weight583.57 g/mol
Exact Mass582.10
IUPAC Name5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C24H31BrN4O4S2/c1-17(2)10-15-33-22-9-4-18(25)16-21(22)23(30)27-24(34)26-19-5-7-20(8-6-19)35(31,32)29-13-11-28(3)12-14-29/h4-9,16-17H,10-15H2,1-3H3,(H2,26,27,30,34)
InChIKeyFJHYNSBBXRVYDD-UHFFFAOYSA-N
XLogP3.94
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.57
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 17357554
5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051998
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350416
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17351042
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17350957
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339653
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051965
5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351116
5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17195053
5-bromo-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350954
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350947

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide (CID 17351055) is 5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide is CC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide?
The InChIKey is FJHYNSBBXRVYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN4O4S2/c1-17(2)10-15-33-22-9-4-18(25)16-21(22)23(30)27-24(34)26-19-5-7-20(8-6-19)35(31,32)29-13-11-28(3)12-14-29/h4-9,16-17H,10-15H2,1-3H3,(H2,26,27,30,34).
What are the key properties of 5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide?
5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide has a molecular weight of 583.57 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17351055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).