1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine

C18H24N6O2S3 — CID 135702432

IUPAC1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc(CSCC/N=C2\NS(=O)(=O)N\C2=N\Cc2cccnc2)s1
InChIInChI=1S/C18H24N6O2S3/c1-24(2)12-15-5-6-16(28-15)13-27-9-8-20-17-18(23-29(25,26)22-17)21-11-14-4-3-7-19-10-14/h3-7,10H,8-9,11-13H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyHVCKBRFXOIJULW-UHFFFAOYSA-N
MW452.63 g/mol
LogP1.87
Rot. Bonds9

About 1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine

1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine (PubChem CID 135702432) has the molecular formula C18H24N6O2S3 and a molecular weight of 452.63 g/mol. Its IUPAC name is 1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine
PubChem CID135702432
Molecular FormulaC18H24N6O2S3
Molecular Weight452.63 g/mol
Exact Mass452.11
IUPAC Name1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc(CSCC/N=C2\NS(=O)(=O)N\C2=N\Cc2cccnc2)s1
InChIInChI=1S/C18H24N6O2S3/c1-24(2)12-15-5-6-16(28-15)13-27-9-8-20-17-18(23-29(25,26)22-17)21-11-14-4-3-7-19-10-14/h3-7,10H,8-9,11-13H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyHVCKBRFXOIJULW-UHFFFAOYSA-N
XLogP1.87
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine (CID 135702432) is 1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine is CN(C)Cc1ccc(CSCC/N=C2\NS(=O)(=O)N\C2=N\Cc2cccnc2)s1.
What is the InChIKey of 1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine?
The InChIKey is HVCKBRFXOIJULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S3/c1-24(2)12-15-5-6-16(28-15)13-27-9-8-20-17-18(23-29(25,26)22-17)21-11-14-4-3-7-19-10-14/h3-7,10H,8-9,11-13H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine?
1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine has a molecular weight of 452.63 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 135702432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).