N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide

C16H24N4O3S2 — CID 3655401

IUPACN-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H24N4O3S2/c1-3-6-15(21)18-16(24)17-13-7-4-5-8-14(13)19-9-11-20(12-10-19)25(2,22)23/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,17,18,21,24)
InChIKeyXAEJKJWSQAXCHI-UHFFFAOYSA-N
MW384.53 g/mol
LogP1.38
Rot. Bonds5

About N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide

N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide (PubChem CID 3655401) has the molecular formula C16H24N4O3S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
PubChem CID3655401
Molecular FormulaC16H24N4O3S2
Molecular Weight384.53 g/mol
Exact Mass384.13
IUPAC NameN-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H24N4O3S2/c1-3-6-15(21)18-16(24)17-13-7-4-5-8-14(13)19-9-11-20(12-10-19)25(2,22)23/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,17,18,21,24)
InChIKeyXAEJKJWSQAXCHI-UHFFFAOYSA-N
XLogP1.38
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 51.38
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-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 2996595
N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4273650
4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3363390
4-methoxy-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3949291
2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 8559994
N-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide
CID 2302022
3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5114025
N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 979888
N-(naphthalen-1-ylcarbamothioyl)butanamide
CID 916625
N-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline
CID 71142174
3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide
CID 929617
N-[(2-cyanophenyl)carbamothioyl]butanamide
CID 833253

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide?
The IUPAC name of N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide (CID 3655401) is N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide.
What is the SMILES notation for N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide?
The canonical SMILES for N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide?
The InChIKey is XAEJKJWSQAXCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S2/c1-3-6-15(21)18-16(24)17-13-7-4-5-8-14(13)19-9-11-20(12-10-19)25(2,22)23/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,17,18,21,24).
What are the key properties of N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide?
N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide has a molecular weight of 384.53 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 3655401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).