(3-amino-3-oxopropyl) N,N-dibutylcarbamodithioate

C12H24N2OS2 — CID 46708115

IUPAC(3-amino-3-oxopropyl) N,N-dibutylcarbamodithioate
SMILESCCCCN(CCCC)C(=S)SCCC(N)=O
InChIInChI=1S/C12H24N2OS2/c1-3-5-8-14(9-6-4-2)12(16)17-10-7-11(13)15/h3-10H2,1-2H3,(H2,13,15)
InChIKeyURBYSNMAFZKYQJ-UHFFFAOYSA-N
MW276.47 g/mol
LogP2.78
Rot. Bonds9

About (3-amino-3-oxopropyl) N,N-dibutylcarbamodithioate

(3-amino-3-oxopropyl) N,N-dibutylcarbamodithioate (PubChem CID 46708115) has the molecular formula C12H24N2OS2 and a molecular weight of 276.47 g/mol. Its IUPAC name is (3-amino-3-oxopropyl) N,N-dibutylcarbamodithioate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl) N,N-dibutylcarbamodithioate
PubChem CID46708115
Molecular FormulaC12H24N2OS2
Molecular Weight276.47 g/mol
Exact Mass276.13
IUPAC Name(3-amino-3-oxopropyl) N,N-dibutylcarbamodithioate
SMILESCCCCN(CCCC)C(=S)SCCC(N)=O
InChIInChI=1S/C12H24N2OS2/c1-3-5-8-14(9-6-4-2)12(16)17-10-7-11(13)15/h3-10H2,1-2H3,(H2,13,15)
InChIKeyURBYSNMAFZKYQJ-UHFFFAOYSA-N
XLogP2.78
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
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 (3-amino-3-oxopropyl) N,N-dibutylcarbamodithioate?
The IUPAC name of (3-amino-3-oxopropyl) N,N-dibutylcarbamodithioate (CID 46708115) is (3-amino-3-oxopropyl) N,N-dibutylcarbamodithioate.
What is the SMILES notation for (3-amino-3-oxopropyl) N,N-dibutylcarbamodithioate?
The canonical SMILES for (3-amino-3-oxopropyl) N,N-dibutylcarbamodithioate is CCCCN(CCCC)C(=S)SCCC(N)=O.
What is the InChIKey of (3-amino-3-oxopropyl) N,N-dibutylcarbamodithioate?
The InChIKey is URBYSNMAFZKYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS2/c1-3-5-8-14(9-6-4-2)12(16)17-10-7-11(13)15/h3-10H2,1-2H3,(H2,13,15).
What are the key properties of (3-amino-3-oxopropyl) N,N-dibutylcarbamodithioate?
(3-amino-3-oxopropyl) N,N-dibutylcarbamodithioate has a molecular weight of 276.47 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl) N,N-dibutylcarbamodithioate is sourced from PubChem (CID 46708115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).