S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate

C18H25N5O5S — CID 90452282

IUPACS-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate
SMILESNCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1
InChIInChI=1S/C18H25N5O5S/c19-7-4-8-20-14(24)9-21-15(25)10-22-16(26)11-23-17(27)12-29-18(28)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12,19H2,(H,20,24)(H,21,25)(H,22,26)(H,23,27)
InChIKeyMOWZEGQURBGWNN-UHFFFAOYSA-N
MW423.50 g/mol
LogP-1.63
Rot. Bonds12

About S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate

S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate (PubChem CID 90452282) has the molecular formula C18H25N5O5S and a molecular weight of 423.50 g/mol. Its IUPAC name is S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate
PubChem CID90452282
Molecular FormulaC18H25N5O5S
Molecular Weight423.50 g/mol
Exact Mass423.16
IUPAC NameS-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate
SMILESNCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1
InChIInChI=1S/C18H25N5O5S/c19-7-4-8-20-14(24)9-21-15(25)10-22-16(26)11-23-17(27)12-29-18(28)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12,19H2,(H,20,24)(H,21,25)(H,22,26)(H,23,27)
InChIKeyMOWZEGQURBGWNN-UHFFFAOYSA-N
XLogP-1.63
TPSA159.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 5-1.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;S-[2-[[2-[[2-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate
CID 144727349
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CID 119405892
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Frequently Asked Questions

What is the IUPAC name of S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate?
The IUPAC name of S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate (CID 90452282) is S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate?
The canonical SMILES for S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate is NCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1.
What is the InChIKey of S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate?
The InChIKey is MOWZEGQURBGWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O5S/c19-7-4-8-20-14(24)9-21-15(25)10-22-16(26)11-23-17(27)12-29-18(28)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12,19H2,(H,20,24)(H,21,25)(H,22,26)(H,23,27).
What are the key properties of S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate?
S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate has a molecular weight of 423.50 g/mol, XLogP of -1.63, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate is sourced from PubChem (CID 90452282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).