3-N-(1,1-dioxothian-4-yl)-5-propoxybenzene-1,3-diamine

C14H22N2O3S — CID 80730541

IUPAC3-N-(1,1-dioxothian-4-yl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C14H22N2O3S/c1-2-5-19-14-9-11(15)8-13(10-14)16-12-3-6-20(17,18)7-4-12/h8-10,12,16H,2-7,15H2,1H3
InChIKeyYQHOLKOHCAAIJQ-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.05
Rot. Bonds5

About 3-N-(1,1-dioxothian-4-yl)-5-propoxybenzene-1,3-diamine

3-N-(1,1-dioxothian-4-yl)-5-propoxybenzene-1,3-diamine (PubChem CID 80730541) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-N-(1,1-dioxothian-4-yl)-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1,1-dioxothian-4-yl)-5-propoxybenzene-1,3-diamine
PubChem CID80730541
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-N-(1,1-dioxothian-4-yl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C14H22N2O3S/c1-2-5-19-14-9-11(15)8-13(10-14)16-12-3-6-20(17,18)7-4-12/h8-10,12,16H,2-7,15H2,1H3
InChIKeyYQHOLKOHCAAIJQ-UHFFFAOYSA-N
XLogP2.05
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-N-cyclopentyl-5-propoxybenzene-1,3-diamine
CID 80725311
1,1-dioxo-N-(3-propoxyphenyl)thian-4-amine
CID 43693787
3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-1,3-diamine
CID 112647228
3-N-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine
CID 80738401
3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine
CID 80721928
3-N-(2-methylcyclopentyl)-5-propoxybenzene-1,3-diamine
CID 80735235
5-ethoxy-3-N-(3-methoxycyclobutyl)benzene-1,3-diamine
CID 114118750
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511
1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine
CID 63909303
3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722258
3-cyclopentyloxy-5-propoxyaniline
CID 80749428
3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine
CID 107411332

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,1-dioxothian-4-yl)-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(1,1-dioxothian-4-yl)-5-propoxybenzene-1,3-diamine (CID 80730541) is 3-N-(1,1-dioxothian-4-yl)-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1,1-dioxothian-4-yl)-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(1,1-dioxothian-4-yl)-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(NC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 3-N-(1,1-dioxothian-4-yl)-5-propoxybenzene-1,3-diamine?
The InChIKey is YQHOLKOHCAAIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-2-5-19-14-9-11(15)8-13(10-14)16-12-3-6-20(17,18)7-4-12/h8-10,12,16H,2-7,15H2,1H3.
What are the key properties of 3-N-(1,1-dioxothian-4-yl)-5-propoxybenzene-1,3-diamine?
3-N-(1,1-dioxothian-4-yl)-5-propoxybenzene-1,3-diamine has a molecular weight of 298.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,1-dioxothian-4-yl)-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80730541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).