2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C18H21Cl2N3O4S — CID 17045408

IUPAC2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2N3O4S/c1-10(2)9-27-15(24)8-14-17(26)21-5-6-23(14)18(28)22-16(25)12-4-3-11(19)7-13(12)20/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,21,26)(H,22,25,28)
InChIKeyDOJJJFCTPOWZPR-UHFFFAOYSA-N
MW446.36 g/mol
LogP2.40
Rot. Bonds5

About 2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17045408) has the molecular formula C18H21Cl2N3O4S and a molecular weight of 446.36 g/mol. Its IUPAC name is 2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17045408
Molecular FormulaC18H21Cl2N3O4S
Molecular Weight446.36 g/mol
Exact Mass445.06
IUPAC Name2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2N3O4S/c1-10(2)9-27-15(24)8-14-17(26)21-5-6-23(14)18(28)22-16(25)12-4-3-11(19)7-13(12)20/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,21,26)(H,22,25,28)
InChIKeyDOJJJFCTPOWZPR-UHFFFAOYSA-N
XLogP2.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 52.40
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

butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959208
dodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086477
2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17045472
2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959340
2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810912
2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17140682
2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17045450
2-methylpropyl 2-[1-[(4-butan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17141646
2-methylpropyl 2-[1-[(3-butan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17150137
ethyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352277
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17080007

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17045408) is 2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CC(C)COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is DOJJJFCTPOWZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O4S/c1-10(2)9-27-15(24)8-14-17(26)21-5-6-23(14)18(28)22-16(25)12-4-3-11(19)7-13(12)20/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,21,26)(H,22,25,28).
What are the key properties of 2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 446.36 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17045408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).