N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide

C15H20N4O2S — CID 4943816

IUPACN-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C15H20N4O2S/c1-11(20)16-15(22)17-13-6-4-3-5-12(13)14(21)19-9-7-18(2)8-10-19/h3-6H,7-10H2,1-2H3,(H2,16,17,20,22)
InChIKeyCITDNPAGXCHYNH-UHFFFAOYSA-N
MW320.42 g/mol
LogP0.91
Rot. Bonds2

About N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide

N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide (PubChem CID 4943816) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide
PubChem CID4943816
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC NameN-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C15H20N4O2S/c1-11(20)16-15(22)17-13-6-4-3-5-12(13)14(21)19-9-7-18(2)8-10-19/h3-6H,7-10H2,1-2H3,(H2,16,17,20,22)
InChIKeyCITDNPAGXCHYNH-UHFFFAOYSA-N
XLogP0.91
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 50.91
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

2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4943808
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 6234931
3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791629
3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 4934499
(E)-3-(4-fluorophenyl)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234935
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 4943642
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187237
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]thiophene-3-carboxamide
CID 39652535
3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4982052
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
1-cyclohexyl-3-[2-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 4943688
2-(4-aminophenyl)-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 54795789

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide?
The IUPAC name of N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide (CID 4943816) is N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide is CC(=O)NC(=S)Nc1ccccc1C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide?
The InChIKey is CITDNPAGXCHYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-11(20)16-15(22)17-13-6-4-3-5-12(13)14(21)19-9-7-18(2)8-10-19/h3-6H,7-10H2,1-2H3,(H2,16,17,20,22).
What are the key properties of N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide?
N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide has a molecular weight of 320.42 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 4943816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).