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

C16H24N2S4 — CID 6397379

IUPACmethyl 2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]cyclopentene-1-carbodithioate
SMILESCSC(=S)C1=C(NCCNC2=C(C(=S)SC)CCC2)CCC1
InChIInChI=1S/C16H24N2S4/c1-21-15(19)11-5-3-7-13(11)17-9-10-18-14-8-4-6-12(14)16(20)22-2/h17-18H,3-10H2,1-2H3
InChIKeyPXWHMVBQRQLZHM-UHFFFAOYSA-N
MW372.65 g/mol
LogP4.42
Rot. Bonds7

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

methyl 2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]cyclopentene-1-carbodithioate (PubChem CID 6397379) has the molecular formula C16H24N2S4 and a molecular weight of 372.65 g/mol. Its IUPAC name is methyl 2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]cyclopentene-1-carbodithioate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]cyclopentene-1-carbodithioate
PubChem CID6397379
Molecular FormulaC16H24N2S4
Molecular Weight372.65 g/mol
Exact Mass372.08
IUPAC Namemethyl 2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]cyclopentene-1-carbodithioate
SMILESCSC(=S)C1=C(NCCNC2=C(C(=S)SC)CCC2)CCC1
InChIInChI=1S/C16H24N2S4/c1-21-15(19)11-5-3-7-13(11)17-9-10-18-14-8-4-6-12(14)16(20)22-2/h17-18H,3-10H2,1-2H3
InChIKeyPXWHMVBQRQLZHM-UHFFFAOYSA-N
XLogP4.42
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.65
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]cyclopentene-1-carbodithioate?
The IUPAC name of methyl 2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]cyclopentene-1-carbodithioate (CID 6397379) is methyl 2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]cyclopentene-1-carbodithioate.
What is the SMILES notation for methyl 2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]cyclopentene-1-carbodithioate?
The canonical SMILES for methyl 2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]cyclopentene-1-carbodithioate is CSC(=S)C1=C(NCCNC2=C(C(=S)SC)CCC2)CCC1.
What is the InChIKey of methyl 2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]cyclopentene-1-carbodithioate?
The InChIKey is PXWHMVBQRQLZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S4/c1-21-15(19)11-5-3-7-13(11)17-9-10-18-14-8-4-6-12(14)16(20)22-2/h17-18H,3-10H2,1-2H3.
What are the key properties of methyl 2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]cyclopentene-1-carbodithioate?
methyl 2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]cyclopentene-1-carbodithioate has a molecular weight of 372.65 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]ethylamino]cyclopentene-1-carbodithioate is sourced from PubChem (CID 6397379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).