3-amino-4-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione

C15H21N3O2S2 — CID 13388679

IUPAC3-amino-4-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione
SMILESCc1cc(CSCCNc2c(N)c(=O)c2=O)sc1CN(C)C
InChIInChI=1S/C15H21N3O2S2/c1-9-6-10(22-11(9)7-18(2)3)8-21-5-4-17-13-12(16)14(19)15(13)20/h6,17H,4-5,7-8,16H2,1-3H3
InChIKeyMHNYUFFEUYLKHA-UHFFFAOYSA-N
MW339.49 g/mol
LogP1.64
Rot. Bonds8

About 3-amino-4-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione

3-amino-4-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 13388679) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 3-amino-4-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID13388679
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC Name3-amino-4-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione
SMILESCc1cc(CSCCNc2c(N)c(=O)c2=O)sc1CN(C)C
InChIInChI=1S/C15H21N3O2S2/c1-9-6-10(22-11(9)7-18(2)3)8-21-5-4-17-13-12(16)14(19)15(13)20/h6,17H,4-5,7-8,16H2,1-3H3
InChIKeyMHNYUFFEUYLKHA-UHFFFAOYSA-N
XLogP1.64
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione (CID 13388679) is 3-amino-4-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione is Cc1cc(CSCCNc2c(N)c(=O)c2=O)sc1CN(C)C.
What is the InChIKey of 3-amino-4-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is MHNYUFFEUYLKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-9-6-10(22-11(9)7-18(2)3)8-21-5-4-17-13-12(16)14(19)15(13)20/h6,17H,4-5,7-8,16H2,1-3H3.
What are the key properties of 3-amino-4-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione?
3-amino-4-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 339.49 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 13388679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).