1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide

C12H16N2O2S2 — CID 21133161

IUPAC1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide
SMILESO=C(NCCS)c1cccc(C(=O)NCCS)c1
InChIInChI=1S/C12H16N2O2S2/c15-11(13-4-6-17)9-2-1-3-10(8-9)12(16)14-5-7-18/h1-3,8,17-18H,4-7H2,(H,13,15)(H,14,16)
InChIKeyJUTBAVRYDAKVGQ-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.01
Rot. Bonds6

About 1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide

1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide (PubChem CID 21133161) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide
PubChem CID21133161
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide
SMILESO=C(NCCS)c1cccc(C(=O)NCCS)c1
InChIInChI=1S/C12H16N2O2S2/c15-11(13-4-6-17)9-2-1-3-10(8-9)12(16)14-5-7-18/h1-3,8,17-18H,4-7H2,(H,13,15)(H,14,16)
InChIKeyJUTBAVRYDAKVGQ-UHFFFAOYSA-N
XLogP1.01
TPSA58.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide (CID 21133161) is 1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide is O=C(NCCS)c1cccc(C(=O)NCCS)c1.
What is the InChIKey of 1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide?
The InChIKey is JUTBAVRYDAKVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c15-11(13-4-6-17)9-2-1-3-10(8-9)12(16)14-5-7-18/h1-3,8,17-18H,4-7H2,(H,13,15)(H,14,16).
What are the key properties of 1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide?
1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide has a molecular weight of 284.41 g/mol, XLogP of 1.01, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 21133161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).