(3-amino-4-methoxyphenyl)sulfonyl N,N-diethylcarbamodithioate

C12H18N2O3S3 — CID 101047831

IUPAC(3-amino-4-methoxyphenyl)sulfonyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SS(=O)(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C12H18N2O3S3/c1-4-14(5-2)12(18)19-20(15,16)9-6-7-11(17-3)10(13)8-9/h6-8H,4-5,13H2,1-3H3
InChIKeyLUBCZIWTMIKBNR-UHFFFAOYSA-N
MW334.49 g/mol
LogP2.33
Rot. Bonds5

About (3-amino-4-methoxyphenyl)sulfonyl N,N-diethylcarbamodithioate

(3-amino-4-methoxyphenyl)sulfonyl N,N-diethylcarbamodithioate (PubChem CID 101047831) has the molecular formula C12H18N2O3S3 and a molecular weight of 334.49 g/mol. Its IUPAC name is (3-amino-4-methoxyphenyl)sulfonyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(3-amino-4-methoxyphenyl)sulfonyl N,N-diethylcarbamodithioate
PubChem CID101047831
Molecular FormulaC12H18N2O3S3
Molecular Weight334.49 g/mol
Exact Mass334.05
IUPAC Name(3-amino-4-methoxyphenyl)sulfonyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SS(=O)(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C12H18N2O3S3/c1-4-14(5-2)12(18)19-20(15,16)9-6-7-11(17-3)10(13)8-9/h6-8H,4-5,13H2,1-3H3
InChIKeyLUBCZIWTMIKBNR-UHFFFAOYSA-N
XLogP2.33
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methoxyphenyl)sulfonyl N,N-diethylcarbamodithioate?
The IUPAC name of (3-amino-4-methoxyphenyl)sulfonyl N,N-diethylcarbamodithioate (CID 101047831) is (3-amino-4-methoxyphenyl)sulfonyl N,N-diethylcarbamodithioate.
What is the SMILES notation for (3-amino-4-methoxyphenyl)sulfonyl N,N-diethylcarbamodithioate?
The canonical SMILES for (3-amino-4-methoxyphenyl)sulfonyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SS(=O)(=O)c1ccc(OC)c(N)c1.
What is the InChIKey of (3-amino-4-methoxyphenyl)sulfonyl N,N-diethylcarbamodithioate?
The InChIKey is LUBCZIWTMIKBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S3/c1-4-14(5-2)12(18)19-20(15,16)9-6-7-11(17-3)10(13)8-9/h6-8H,4-5,13H2,1-3H3.
What are the key properties of (3-amino-4-methoxyphenyl)sulfonyl N,N-diethylcarbamodithioate?
(3-amino-4-methoxyphenyl)sulfonyl N,N-diethylcarbamodithioate has a molecular weight of 334.49 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methoxyphenyl)sulfonyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 101047831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).