methyl 2-[2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]ethylamino]cyclopentene-1-carbodithioate

C20H34N4S4 — CID 5256465

IUPACmethyl 2-[2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]ethylamino]cyclopentene-1-carbodithioate
SMILESCSC(=S)C1=C(NCCNCCNCCNC2=C(C(=S)SC)CCC2)CCC1
InChIInChI=1S/C20H34N4S4/c1-27-19(25)15-5-3-7-17(15)23-13-11-21-9-10-22-12-14-24-18-8-4-6-16(18)20(26)28-2/h21-24H,3-14H2,1-2H3
InChIKeyIRBGFSXNWCEFBG-UHFFFAOYSA-N
MW458.79 g/mol
LogP3.60
Rot. Bonds13

About methyl 2-[2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]ethylamino]cyclopentene-1-carbodithioate

methyl 2-[2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]ethylamino]cyclopentene-1-carbodithioate (PubChem CID 5256465) has the molecular formula C20H34N4S4 and a molecular weight of 458.79 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]ethylamino]cyclopentene-1-carbodithioate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]ethylamino]cyclopentene-1-carbodithioate
PubChem CID5256465
Molecular FormulaC20H34N4S4
Molecular Weight458.79 g/mol
Exact Mass458.17
IUPAC Namemethyl 2-[2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]ethylamino]cyclopentene-1-carbodithioate
SMILESCSC(=S)C1=C(NCCNCCNCCNC2=C(C(=S)SC)CCC2)CCC1
InChIInChI=1S/C20H34N4S4/c1-27-19(25)15-5-3-7-17(15)23-13-11-21-9-10-22-12-14-24-18-8-4-6-16(18)20(26)28-2/h21-24H,3-14H2,1-2H3
InChIKeyIRBGFSXNWCEFBG-UHFFFAOYSA-N
XLogP3.60
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.79
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]ethylamino]cyclopentene-1-carbodithioate?
The IUPAC name of methyl 2-[2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]ethylamino]cyclopentene-1-carbodithioate (CID 5256465) is methyl 2-[2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]ethylamino]cyclopentene-1-carbodithioate.
What is the SMILES notation for methyl 2-[2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]ethylamino]cyclopentene-1-carbodithioate?
The canonical SMILES for methyl 2-[2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]ethylamino]cyclopentene-1-carbodithioate is CSC(=S)C1=C(NCCNCCNCCNC2=C(C(=S)SC)CCC2)CCC1.
What is the InChIKey of methyl 2-[2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]ethylamino]cyclopentene-1-carbodithioate?
The InChIKey is IRBGFSXNWCEFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4S4/c1-27-19(25)15-5-3-7-17(15)23-13-11-21-9-10-22-12-14-24-18-8-4-6-16(18)20(26)28-2/h21-24H,3-14H2,1-2H3.
What are the key properties of methyl 2-[2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]ethylamino]cyclopentene-1-carbodithioate?
methyl 2-[2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]ethylamino]cyclopentene-1-carbodithioate has a molecular weight of 458.79 g/mol, XLogP of 3.60, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]ethylamino]cyclopentene-1-carbodithioate is sourced from PubChem (CID 5256465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).