methyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C16H18IN3O5S — CID 2234110

IUPACmethyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(OC)c(I)c1
InChIInChI=1S/C16H18IN3O5S/c1-24-12-4-3-9(7-10(12)17)14(22)19-16(26)20-6-5-18-15(23)11(20)8-13(21)25-2/h3-4,7,11H,5-6,8H2,1-2H3,(H,18,23)(H,19,22,26)/t11-/m0/s1
InChIKeySBZSKJFHOIMBMM-NSHDSACASA-N
MW491.31 g/mol
LogP0.68
Rot. Bonds4

About methyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 2234110) has the molecular formula C16H18IN3O5S and a molecular weight of 491.31 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID2234110
Molecular FormulaC16H18IN3O5S
Molecular Weight491.31 g/mol
Exact Mass491.00
IUPAC Namemethyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(OC)c(I)c1
InChIInChI=1S/C16H18IN3O5S/c1-24-12-4-3-9(7-10(12)17)14(22)19-16(26)20-6-5-18-15(23)11(20)8-13(21)25-2/h3-4,7,11H,5-6,8H2,1-2H3,(H,18,23)(H,19,22,26)/t11-/m0/s1
InChIKeySBZSKJFHOIMBMM-NSHDSACASA-N
XLogP0.68
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.31
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17097109
decyl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094110
methyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4927027
methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 7393662
3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17079973
cyclohexyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4946235
methyl 2-[3-oxo-1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4953069
propyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4995177
2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791516
propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 40684002
methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
CID 2983718
ethyl 2-[(2R)-1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 2234591

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 2234110) is methyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(OC)c(I)c1.
What is the InChIKey of methyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is SBZSKJFHOIMBMM-NSHDSACASA-N. The full InChI is InChI=1S/C16H18IN3O5S/c1-24-12-4-3-9(7-10(12)17)14(22)19-16(26)20-6-5-18-15(23)11(20)8-13(21)25-2/h3-4,7,11H,5-6,8H2,1-2H3,(H,18,23)(H,19,22,26)/t11-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 491.31 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 2234110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).