ethyl 2-[[3-(4-methylpiperazin-1-yl)propyl-(thiophen-2-ylmethyl)carbamothioyl]amino]acetate

C18H30N4O2S2 — CID 24761484

IUPACethyl 2-[[3-(4-methylpiperazin-1-yl)propyl-(thiophen-2-ylmethyl)carbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1
InChIInChI=1S/C18H30N4O2S2/c1-3-24-17(23)14-19-18(25)22(15-16-6-4-13-26-16)8-5-7-21-11-9-20(2)10-12-21/h4,6,13H,3,5,7-12,14-15H2,1-2H3,(H,19,25)
InChIKeyMZKDNIKCRNTJBU-UHFFFAOYSA-N
MW398.60 g/mol
LogP1.63
Rot. Bonds9

About ethyl 2-[[3-(4-methylpiperazin-1-yl)propyl-(thiophen-2-ylmethyl)carbamothioyl]amino]acetate

ethyl 2-[[3-(4-methylpiperazin-1-yl)propyl-(thiophen-2-ylmethyl)carbamothioyl]amino]acetate (PubChem CID 24761484) has the molecular formula C18H30N4O2S2 and a molecular weight of 398.60 g/mol. Its IUPAC name is ethyl 2-[[3-(4-methylpiperazin-1-yl)propyl-(thiophen-2-ylmethyl)carbamothioyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-methylpiperazin-1-yl)propyl-(thiophen-2-ylmethyl)carbamothioyl]amino]acetate
PubChem CID24761484
Molecular FormulaC18H30N4O2S2
Molecular Weight398.60 g/mol
Exact Mass398.18
IUPAC Nameethyl 2-[[3-(4-methylpiperazin-1-yl)propyl-(thiophen-2-ylmethyl)carbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1
InChIInChI=1S/C18H30N4O2S2/c1-3-24-17(23)14-19-18(25)22(15-16-6-4-13-26-16)8-5-7-21-11-9-20(2)10-12-21/h4,6,13H,3,5,7-12,14-15H2,1-2H3,(H,19,25)
InChIKeyMZKDNIKCRNTJBU-UHFFFAOYSA-N
XLogP1.63
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 51.63
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 2-[[3-(4-methylpiperazin-1-yl)propyl-(thiophen-2-ylmethyl)carbamothioyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-(4-methylpiperazin-1-yl)propyl-(thiophen-2-ylmethyl)carbamothioyl]amino]acetate (CID 24761484) is ethyl 2-[[3-(4-methylpiperazin-1-yl)propyl-(thiophen-2-ylmethyl)carbamothioyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-(4-methylpiperazin-1-yl)propyl-(thiophen-2-ylmethyl)carbamothioyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-(4-methylpiperazin-1-yl)propyl-(thiophen-2-ylmethyl)carbamothioyl]amino]acetate is CCOC(=O)CNC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1.
What is the InChIKey of ethyl 2-[[3-(4-methylpiperazin-1-yl)propyl-(thiophen-2-ylmethyl)carbamothioyl]amino]acetate?
The InChIKey is MZKDNIKCRNTJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S2/c1-3-24-17(23)14-19-18(25)22(15-16-6-4-13-26-16)8-5-7-21-11-9-20(2)10-12-21/h4,6,13H,3,5,7-12,14-15H2,1-2H3,(H,19,25).
What are the key properties of ethyl 2-[[3-(4-methylpiperazin-1-yl)propyl-(thiophen-2-ylmethyl)carbamothioyl]amino]acetate?
ethyl 2-[[3-(4-methylpiperazin-1-yl)propyl-(thiophen-2-ylmethyl)carbamothioyl]amino]acetate has a molecular weight of 398.60 g/mol, XLogP of 1.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-methylpiperazin-1-yl)propyl-(thiophen-2-ylmethyl)carbamothioyl]amino]acetate is sourced from PubChem (CID 24761484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).