methyl 2-[1-[(3-methylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C15H19N3O3S — CID 2949761

IUPACmethyl 2-[1-[(3-methylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=S)Nc1cccc(C)c1
InChIInChI=1S/C15H19N3O3S/c1-10-4-3-5-11(8-10)17-15(22)18-7-6-16-14(20)12(18)9-13(19)21-2/h3-5,8,12H,6-7,9H2,1-2H3,(H,16,20)(H,17,22)
InChIKeyNLVPATXVFMATLN-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.06
Rot. Bonds3

About methyl 2-[1-[(3-methylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[1-[(3-methylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 2949761) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl 2-[1-[(3-methylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-methylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID2949761
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Namemethyl 2-[1-[(3-methylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=S)Nc1cccc(C)c1
InChIInChI=1S/C15H19N3O3S/c1-10-4-3-5-11(8-10)17-15(22)18-7-6-16-14(20)12(18)9-13(19)21-2/h3-5,8,12H,6-7,9H2,1-2H3,(H,16,20)(H,17,22)
InChIKeyNLVPATXVFMATLN-UHFFFAOYSA-N
XLogP1.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-methylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[(3-methylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 2949761) is methyl 2-[1-[(3-methylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-methylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[(3-methylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1C(=S)Nc1cccc(C)c1.
What is the InChIKey of methyl 2-[1-[(3-methylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is NLVPATXVFMATLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-10-4-3-5-11(8-10)17-15(22)18-7-6-16-14(20)12(18)9-13(19)21-2/h3-5,8,12H,6-7,9H2,1-2H3,(H,16,20)(H,17,22).
What are the key properties of methyl 2-[1-[(3-methylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-[(3-methylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 321.40 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-methylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 2949761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).