2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide

C24H30N4O3S — CID 26158696

IUPAC2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C24H30N4O3S/c1-3-4-16-31-21-11-6-5-10-20(21)22(29)26-24(32)25-19-9-7-8-18(17-19)23(30)28-14-12-27(2)13-15-28/h5-11,17H,3-4,12-16H2,1-2H3,(H2,25,26,29,32)
InChIKeyQARUPLWQZZDIQV-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.38
Rot. Bonds7

About 2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide

2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 26158696) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID26158696
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C24H30N4O3S/c1-3-4-16-31-21-11-6-5-10-20(21)22(29)26-24(32)25-19-9-7-8-18(17-19)23(30)28-14-12-27(2)13-15-28/h5-11,17H,3-4,12-16H2,1-2H3,(H2,25,26,29,32)
InChIKeyQARUPLWQZZDIQV-UHFFFAOYSA-N
XLogP3.38
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.38
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'}

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Related Compounds

2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158648
2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17233260
2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197726
N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527
2-butoxy-N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26159800
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17205909
2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide
CID 4941315
3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158599
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197260
2-butoxy-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 26168264
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 26159806
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17179834

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 26158696) is 2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide is CCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is QARUPLWQZZDIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-3-4-16-31-21-11-6-5-10-20(21)22(29)26-24(32)25-19-9-7-8-18(17-19)23(30)28-14-12-27(2)13-15-28/h5-11,17H,3-4,12-16H2,1-2H3,(H2,25,26,29,32).
What are the key properties of 2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 454.60 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 26158696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).