ethyl 4-[(2-chloro-5-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperazine-1-carboxylate

C18H25ClN4O5S2 — CID 4176209

IUPACethyl 4-[(2-chloro-5-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1
InChIInChI=1S/C18H25ClN4O5S2/c1-2-28-18(24)22-7-5-21(6-8-22)17(29)20-16-13-14(3-4-15(16)19)30(25,26)23-9-11-27-12-10-23/h3-4,13H,2,5-12H2,1H3,(H,20,29)
InChIKeyKKLADFUBKUQYOF-UHFFFAOYSA-N
MW477.01 g/mol
LogP1.83
Rot. Bonds4

About ethyl 4-[(2-chloro-5-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperazine-1-carboxylate

ethyl 4-[(2-chloro-5-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperazine-1-carboxylate (PubChem CID 4176209) has the molecular formula C18H25ClN4O5S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is ethyl 4-[(2-chloro-5-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chloro-5-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperazine-1-carboxylate
PubChem CID4176209
Molecular FormulaC18H25ClN4O5S2
Molecular Weight477.01 g/mol
Exact Mass476.10
IUPAC Nameethyl 4-[(2-chloro-5-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1
InChIInChI=1S/C18H25ClN4O5S2/c1-2-28-18(24)22-7-5-21(6-8-22)17(29)20-16-13-14(3-4-15(16)19)30(25,26)23-9-11-27-12-10-23/h3-4,13H,2,5-12H2,1H3,(H,20,29)
InChIKeyKKLADFUBKUQYOF-UHFFFAOYSA-N
XLogP1.83
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 4-[(2-chloro-5-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-chloro-5-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperazine-1-carboxylate (CID 4176209) is ethyl 4-[(2-chloro-5-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chloro-5-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-chloro-5-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1.
What is the InChIKey of ethyl 4-[(2-chloro-5-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperazine-1-carboxylate?
The InChIKey is KKLADFUBKUQYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O5S2/c1-2-28-18(24)22-7-5-21(6-8-22)17(29)20-16-13-14(3-4-15(16)19)30(25,26)23-9-11-27-12-10-23/h3-4,13H,2,5-12H2,1H3,(H,20,29).
What are the key properties of ethyl 4-[(2-chloro-5-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperazine-1-carboxylate?
ethyl 4-[(2-chloro-5-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperazine-1-carboxylate has a molecular weight of 477.01 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloro-5-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 4176209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).