4-N-butyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine

C14H22N2O2S — CID 4250226

IUPAC4-N-butyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine
SMILESCCCCNC1CS(=O)(=O)CC1Nc1ccccc1
InChIInChI=1S/C14H22N2O2S/c1-2-3-9-15-13-10-19(17,18)11-14(13)16-12-7-5-4-6-8-12/h4-8,13-16H,2-3,9-11H2,1H3
InChIKeyYTYFYSXDNUDVKJ-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.65
Rot. Bonds6

About 4-N-butyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine

4-N-butyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine (PubChem CID 4250226) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-N-butyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine.

Molecular Properties

Compound Name4-N-butyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine
PubChem CID4250226
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name4-N-butyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine
SMILESCCCCNC1CS(=O)(=O)CC1Nc1ccccc1
InChIInChI=1S/C14H22N2O2S/c1-2-3-9-15-13-10-19(17,18)11-14(13)16-12-7-5-4-6-8-12/h4-8,13-16H,2-3,9-11H2,1H3
InChIKeyYTYFYSXDNUDVKJ-UHFFFAOYSA-N
XLogP1.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine?
The IUPAC name of 4-N-butyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine (CID 4250226) is 4-N-butyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine.
What is the SMILES notation for 4-N-butyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine?
The canonical SMILES for 4-N-butyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine is CCCCNC1CS(=O)(=O)CC1Nc1ccccc1.
What is the InChIKey of 4-N-butyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine?
The InChIKey is YTYFYSXDNUDVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-2-3-9-15-13-10-19(17,18)11-14(13)16-12-7-5-4-6-8-12/h4-8,13-16H,2-3,9-11H2,1H3.
What are the key properties of 4-N-butyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine?
4-N-butyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine has a molecular weight of 282.41 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine is sourced from PubChem (CID 4250226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).