N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide

C12H15N3S3 — CID 71732423

IUPACN-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide
SMILESCC(=S)Nc1ccc(NC(C)=S)c(NC(C)=S)c1
InChIInChI=1S/C12H15N3S3/c1-7(16)13-10-4-5-11(14-8(2)17)12(6-10)15-9(3)18/h4-6H,1-3H3,(H,13,16)(H,14,17)(H,15,18)
InChIKeyFJJDLNDSWRJVOV-UHFFFAOYSA-N
MW297.47 g/mol
LogP3.96
Rot. Bonds3

About N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide

N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide (PubChem CID 71732423) has the molecular formula C12H15N3S3 and a molecular weight of 297.47 g/mol. Its IUPAC name is N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide.

Molecular Properties

Compound NameN-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide
PubChem CID71732423
Molecular FormulaC12H15N3S3
Molecular Weight297.47 g/mol
Exact Mass297.04
IUPAC NameN-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide
SMILESCC(=S)Nc1ccc(NC(C)=S)c(NC(C)=S)c1
InChIInChI=1S/C12H15N3S3/c1-7(16)13-10-4-5-11(14-8(2)17)12(6-10)15-9(3)18/h4-6H,1-3H3,(H,13,16)(H,14,17)(H,15,18)
InChIKeyFJJDLNDSWRJVOV-UHFFFAOYSA-N
XLogP3.96
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide?
The IUPAC name of N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide (CID 71732423) is N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide.
What is the SMILES notation for N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide?
The canonical SMILES for N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide is CC(=S)Nc1ccc(NC(C)=S)c(NC(C)=S)c1.
What is the InChIKey of N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide?
The InChIKey is FJJDLNDSWRJVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S3/c1-7(16)13-10-4-5-11(14-8(2)17)12(6-10)15-9(3)18/h4-6H,1-3H3,(H,13,16)(H,14,17)(H,15,18).
What are the key properties of N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide?
N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide has a molecular weight of 297.47 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide is sourced from PubChem (CID 71732423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).