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

C18H29N3S4 — CID 5254974

IUPACmethyl 2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]cyclopentene-1-carbodithioate
SMILESCSC(=S)C1=C(NCCNCCNC2=C(C(=S)SC)CCC2)CCC1
InChIInChI=1S/C18H29N3S4/c1-24-17(22)13-5-3-7-15(13)20-11-9-19-10-12-21-16-8-4-6-14(16)18(23)25-2/h19-21H,3-12H2,1-2H3
InChIKeyWOEGVPFQXCSOLO-UHFFFAOYSA-N
MW415.72 g/mol
LogP4.01
Rot. Bonds10

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

methyl 2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]cyclopentene-1-carbodithioate (PubChem CID 5254974) has the molecular formula C18H29N3S4 and a molecular weight of 415.72 g/mol. Its IUPAC name is methyl 2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]cyclopentene-1-carbodithioate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]cyclopentene-1-carbodithioate
PubChem CID5254974
Molecular FormulaC18H29N3S4
Molecular Weight415.72 g/mol
Exact Mass415.12
IUPAC Namemethyl 2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]cyclopentene-1-carbodithioate
SMILESCSC(=S)C1=C(NCCNCCNC2=C(C(=S)SC)CCC2)CCC1
InChIInChI=1S/C18H29N3S4/c1-24-17(22)13-5-3-7-15(13)20-11-9-19-10-12-21-16-8-4-6-14(16)18(23)25-2/h19-21H,3-12H2,1-2H3
InChIKeyWOEGVPFQXCSOLO-UHFFFAOYSA-N
XLogP4.01
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.72
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]cyclopentene-1-carbodithioate?
The IUPAC name of methyl 2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]cyclopentene-1-carbodithioate (CID 5254974) is methyl 2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]cyclopentene-1-carbodithioate.
What is the SMILES notation for methyl 2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]cyclopentene-1-carbodithioate?
The canonical SMILES for methyl 2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]cyclopentene-1-carbodithioate is CSC(=S)C1=C(NCCNCCNC2=C(C(=S)SC)CCC2)CCC1.
What is the InChIKey of methyl 2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]cyclopentene-1-carbodithioate?
The InChIKey is WOEGVPFQXCSOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3S4/c1-24-17(22)13-5-3-7-15(13)20-11-9-19-10-12-21-16-8-4-6-14(16)18(23)25-2/h19-21H,3-12H2,1-2H3.
What are the key properties of methyl 2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]cyclopentene-1-carbodithioate?
methyl 2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]cyclopentene-1-carbodithioate has a molecular weight of 415.72 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]ethylamino]cyclopentene-1-carbodithioate is sourced from PubChem (CID 5254974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).