N-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide

C17H27N4OS+ — CID 2302022

IUPACN-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)Nc1ccccc1N1CC[NH+](C)CC1
InChIInChI=1S/C17H26N4OS/c1-3-4-9-16(22)19-17(23)18-14-7-5-6-8-15(14)21-12-10-20(2)11-13-21/h5-8H,3-4,9-13H2,1-2H3,(H2,18,19,22,23)/p+1
InChIKeyCQDSUOHYHZUSNJ-UHFFFAOYSA-O
MW335.50 g/mol
LogP1.02
Rot. Bonds5

About N-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide

N-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide (PubChem CID 2302022) has the molecular formula C17H27N4OS+ and a molecular weight of 335.50 g/mol. Its IUPAC name is N-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide
PubChem CID2302022
Molecular FormulaC17H27N4OS+
Molecular Weight335.50 g/mol
Exact Mass335.19
IUPAC NameN-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)Nc1ccccc1N1CC[NH+](C)CC1
InChIInChI=1S/C17H26N4OS/c1-3-4-9-16(22)19-17(23)18-14-7-5-6-8-15(14)21-12-10-20(2)11-13-21/h5-8H,3-4,9-13H2,1-2H3,(H2,18,19,22,23)/p+1
InChIKeyCQDSUOHYHZUSNJ-UHFFFAOYSA-O
XLogP1.02
TPSA48.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 2996595
N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 3655401
3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide
CID 929617
N-[(2-methoxyphenyl)carbamothioyl]pentanamide
CID 19187716
N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789366
N-(naphthalen-1-ylcarbamothioyl)undecanamide
CID 166518646
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789040
N-ethyl-2-(pentanoylcarbamothioylamino)benzamide
CID 4949625
2-methyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide
CID 17100668
2-(2-methylphenoxy)-N-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide
CID 7220536
2-(4-methylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide
CID 4503314
N-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide
CID 54789169

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide?
The IUPAC name of N-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide (CID 2302022) is N-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide.
What is the SMILES notation for N-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide?
The canonical SMILES for N-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide is CCCCC(=O)NC(=S)Nc1ccccc1N1CC[NH+](C)CC1.
What is the InChIKey of N-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide?
The InChIKey is CQDSUOHYHZUSNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N4OS/c1-3-4-9-16(22)19-17(23)18-14-7-5-6-8-15(14)21-12-10-20(2)11-13-21/h5-8H,3-4,9-13H2,1-2H3,(H2,18,19,22,23)/p+1.
What are the key properties of N-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide?
N-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide has a molecular weight of 335.50 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide is sourced from PubChem (CID 2302022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).