1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine

C14H21NO3S — CID 63909303

IUPAC1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine
SMILESCCCOc1cccc(NC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO3S/c1-2-8-18-14-7-3-5-12(10-14)15-13-6-4-9-19(16,17)11-13/h3,5,7,10,13,15H,2,4,6,8-9,11H2,1H3
InChIKeyHLMPCVWTOWXCEP-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.46
Rot. Bonds5

About 1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine

1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine (PubChem CID 63909303) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine
PubChem CID63909303
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine
SMILESCCCOc1cccc(NC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO3S/c1-2-8-18-14-7-3-5-12(10-14)15-13-6-4-9-19(16,17)11-13/h3,5,7,10,13,15H,2,4,6,8-9,11H2,1H3
InChIKeyHLMPCVWTOWXCEP-UHFFFAOYSA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-N-(3-propoxyphenyl)thian-4-amine
CID 43693787
2-[3-[(1,1-dioxothian-3-yl)amino]phenoxy]-N-methylacetamide
CID 63911838
1-N-(3-propoxyphenyl)cyclohexane-1,3-diamine
CID 79458462
N-(3-propoxyphenyl)azepan-4-amine
CID 103981177
1-N-(1,1-dioxothian-3-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376309
N-(3-ethylcyclopentyl)-3-propoxyaniline
CID 64501066
3-propoxy-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 64753647
3-propoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 64758477
N-(3-phenylcyclobutyl)-3-propoxyaniline
CID 43693771
N-(2,3-dimethylcyclohexyl)-3-propoxyaniline
CID 64761419
N-[3-(2-methoxyethoxy)phenyl]cycloheptanamine
CID 54864785
N-cyclopropyl-3-(2-methoxyethoxy)aniline
CID 103439187

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine?
The IUPAC name of 1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine (CID 63909303) is 1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine?
The canonical SMILES for 1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine is CCCOc1cccc(NC2CCCS(=O)(=O)C2)c1.
What is the InChIKey of 1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine?
The InChIKey is HLMPCVWTOWXCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-2-8-18-14-7-3-5-12(10-14)15-13-6-4-9-19(16,17)11-13/h3,5,7,10,13,15H,2,4,6,8-9,11H2,1H3.
What are the key properties of 1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine?
1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine has a molecular weight of 283.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine is sourced from PubChem (CID 63909303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).