N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide

C25H26N4O2S — CID 17110097

IUPACN-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C25H26N4O2S/c1-2-23(30)29-16-14-28(15-17-29)22-13-6-5-12-21(22)26-25(32)27-24(31)20-11-7-9-18-8-3-4-10-19(18)20/h3-13H,2,14-17H2,1H3,(H2,26,27,31,32)
InChIKeyGITKFBKKFBKHCF-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.03
Rot. Bonds4

About N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide

N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 17110097) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID17110097
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C25H26N4O2S/c1-2-23(30)29-16-14-28(15-17-29)22-13-6-5-12-21(22)26-25(32)27-24(31)20-11-7-9-18-8-3-4-10-19(18)20/h3-13H,2,14-17H2,1H3,(H2,26,27,31,32)
InChIKeyGITKFBKKFBKHCF-UHFFFAOYSA-N
XLogP4.03
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1306047
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
2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4291948
3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110092
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 2996595
2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 5138444
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 22779701
N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 979888
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17109997
5-bromo-2-methoxy-3-methyl-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 17111779
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3879741

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 17110097) is N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is GITKFBKKFBKHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-2-23(30)29-16-14-28(15-17-29)22-13-6-5-12-21(22)26-25(32)27-24(31)20-11-7-9-18-8-3-4-10-19(18)20/h3-13H,2,14-17H2,1H3,(H2,26,27,31,32).
What are the key properties of N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 17110097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).