4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C26H34N4O3S — CID 2958249

IUPAC4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C26H34N4O3S/c1-4-5-18-33-21-12-10-20(11-13-21)24(31)28-26(34)27-22-8-6-7-9-23(22)29-14-16-30(17-15-29)25(32)19(2)3/h6-13,19H,4-5,14-18H2,1-3H3,(H2,27,28,31,34)
InChIKeyBOYNDPIZQLJYHG-UHFFFAOYSA-N
MW482.65 g/mol
LogP4.30
Rot. Bonds8

About 4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 2958249) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is 4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID2958249
Molecular FormulaC26H34N4O3S
Molecular Weight482.65 g/mol
Exact Mass482.24
IUPAC Name4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C26H34N4O3S/c1-4-5-18-33-21-12-10-20(11-13-21)24(31)28-26(34)27-22-8-6-7-9-23(22)29-14-16-30(17-15-29)25(32)19(2)3/h6-13,19H,4-5,14-18H2,1-3H3,(H2,27,28,31,34)
InChIKeyBOYNDPIZQLJYHG-UHFFFAOYSA-N
XLogP4.30
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 54.30
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

N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 4000680
4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 4502378
4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 4530285
N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4273650
4-butoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 22775492
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-4-butoxybenzamide
CID 17388059
4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094051
4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3287448
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]hexanamide
CID 40628480
2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
4-ethyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 22778153
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 3758937

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 2958249) is 4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1.
What is the InChIKey of 4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is BOYNDPIZQLJYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-4-5-18-33-21-12-10-20(11-13-21)24(31)28-26(34)27-22-8-6-7-9-23(22)29-14-16-30(17-15-29)25(32)19(2)3/h6-13,19H,4-5,14-18H2,1-3H3,(H2,27,28,31,34).
What are the key properties of 4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 482.65 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2958249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).