3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C25H32N4O3S — CID 17110092

IUPAC3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc(OCC(C)C)c2)CC1
InChIInChI=1S/C25H32N4O3S/c1-4-23(30)29-14-12-28(13-15-29)22-11-6-5-10-21(22)26-25(33)27-24(31)19-8-7-9-20(16-19)32-17-18(2)3/h5-11,16,18H,4,12-15,17H2,1-3H3,(H2,26,27,31,33)
InChIKeyYSIHSFBRDPGSMN-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.91
Rot. Bonds7

About 3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 17110092) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID17110092
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc(OCC(C)C)c2)CC1
InChIInChI=1S/C25H32N4O3S/c1-4-23(30)29-14-12-28(13-15-29)22-11-6-5-10-21(22)26-25(33)27-24(31)19-8-7-9-20(16-19)32-17-18(2)3/h5-11,16,18H,4,12-15,17H2,1-3H3,(H2,26,27,31,33)
InChIKeyYSIHSFBRDPGSMN-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

N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 4000680
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 3590129
4-ethyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 22778153
2-methyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide
CID 17100668
methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17140602
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17317531
N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17110097
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide
CID 17140529
3-methyl-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 1313458
3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 5042834
4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 2958249
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 22779701

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 17110092) is 3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc(OCC(C)C)c2)CC1.
What is the InChIKey of 3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is YSIHSFBRDPGSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-4-23(30)29-14-12-28(13-15-29)22-11-6-5-10-21(22)26-25(33)27-24(31)19-8-7-9-20(16-19)32-17-18(2)3/h5-11,16,18H,4,12-15,17H2,1-3H3,(H2,26,27,31,33).
What are the key properties of 3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide 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 3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17110092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).