N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide

C25H32N4O3S — CID 4000680

IUPACN-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c1
InChIInChI=1S/C25H32N4O3S/c1-4-16-32-20-9-7-8-19(17-20)23(30)27-25(33)26-21-10-5-6-11-22(21)28-12-14-29(15-13-28)24(31)18(2)3/h5-11,17-18H,4,12-16H2,1-3H3,(H2,26,27,30,33)
InChIKeyUBLJMVSIYFRRTA-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.91
Rot. Bonds7

About N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide

N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide (PubChem CID 4000680) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
PubChem CID4000680
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC NameN-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c1
InChIInChI=1S/C25H32N4O3S/c1-4-16-32-20-9-7-8-19(17-20)23(30)27-25(33)26-21-10-5-6-11-22(21)28-12-14-29(15-13-28)24(31)18(2)3/h5-11,17-18H,4,12-16H2,1-3H3,(H2,26,27,30,33)
InChIKeyUBLJMVSIYFRRTA-UHFFFAOYSA-N
XLogP3.91
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 2958249
3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110092
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
N-[(2-methoxyphenyl)carbamothioyl]-3-propoxybenzamide
CID 2901874
N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide
CID 4960310
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17317531
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 3908527
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide
CID 3410085
4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 4502378
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 3590129
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 22779701

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide?
The IUPAC name of N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide (CID 4000680) is N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide.
What is the SMILES notation for N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide?
The canonical SMILES for N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c1.
What is the InChIKey of N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide?
The InChIKey is UBLJMVSIYFRRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-4-16-32-20-9-7-8-19(17-20)23(30)27-25(33)26-21-10-5-6-11-22(21)28-12-14-29(15-13-28)24(31)18(2)3/h5-11,17-18H,4,12-16H2,1-3H3,(H2,26,27,30,33).
What are the key properties of N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide?
N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide has a molecular weight of 468.62 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide is sourced from PubChem (CID 4000680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).