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

C14H19N3O2S2 — CID 13388683

IUPAC3-amino-4-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione
SMILESCN(C)Cc1cc(CSCCNc2c(N)c(=O)c2=O)cs1
InChIInChI=1S/C14H19N3O2S2/c1-17(2)6-10-5-9(8-21-10)7-20-4-3-16-12-11(15)13(18)14(12)19/h5,8,16H,3-4,6-7,15H2,1-2H3
InChIKeyCSVRMADLFMLLPR-UHFFFAOYSA-N
MW325.46 g/mol
LogP1.33
Rot. Bonds8

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

3-amino-4-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 13388683) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 3-amino-4-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID13388683
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC Name3-amino-4-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione
SMILESCN(C)Cc1cc(CSCCNc2c(N)c(=O)c2=O)cs1
InChIInChI=1S/C14H19N3O2S2/c1-17(2)6-10-5-9(8-21-10)7-20-4-3-16-12-11(15)13(18)14(12)19/h5,8,16H,3-4,6-7,15H2,1-2H3
InChIKeyCSVRMADLFMLLPR-UHFFFAOYSA-N
XLogP1.33
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 51.33
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]thiophen-3-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione (CID 13388683) is 3-amino-4-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione is CN(C)Cc1cc(CSCCNc2c(N)c(=O)c2=O)cs1.
What is the InChIKey of 3-amino-4-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is CSVRMADLFMLLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S2/c1-17(2)6-10-5-9(8-21-10)7-20-4-3-16-12-11(15)13(18)14(12)19/h5,8,16H,3-4,6-7,15H2,1-2H3.
What are the key properties of 3-amino-4-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione?
3-amino-4-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 325.46 g/mol, XLogP of 1.33, 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]thiophen-3-yl]methylsulfanyl]ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 13388683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).