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

C15H23NO2S — CID 63922445

IUPAC1,1-dioxo-N-(3-phenylbutyl)thian-3-amine
SMILESCC(CCNC1CCCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C15H23NO2S/c1-13(14-6-3-2-4-7-14)9-10-16-15-8-5-11-19(17,18)12-15/h2-4,6-7,13,15-16H,5,8-12H2,1H3
InChIKeyCBFPRUAKWUZNSF-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.35
Rot. Bonds5

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

1,1-dioxo-N-(3-phenylbutyl)thian-3-amine (PubChem CID 63922445) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 1,1-dioxo-N-(3-phenylbutyl)thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(3-phenylbutyl)thian-3-amine
PubChem CID63922445
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name1,1-dioxo-N-(3-phenylbutyl)thian-3-amine
SMILESCC(CCNC1CCCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C15H23NO2S/c1-13(14-6-3-2-4-7-14)9-10-16-15-8-5-11-19(17,18)12-15/h2-4,6-7,13,15-16H,5,8-12H2,1H3
InChIKeyCBFPRUAKWUZNSF-UHFFFAOYSA-N
XLogP2.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-phenylbutyl)thian-3-amine
CID 62988894
N-(3-phenylbutyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 63463227
3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile
CID 63923333
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3S)-3-phenylbutyl]acetamide
CID 95281062
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3S)-3-phenylbutyl]acetamide
CID 95281064
1-N-(3-phenylbutyl)cyclobutane-1,3-diamine
CID 80562292
2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide
CID 52835383
N-(3-phenylbutyl)spiro[3.5]nonan-3-amine
CID 102951873
4-[4-(cyclobutylamino)butan-2-yl]aniline
CID 104501639
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine
CID 102904188
N-(1,1-dioxothian-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 63909084

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(3-phenylbutyl)thian-3-amine?
The IUPAC name of 1,1-dioxo-N-(3-phenylbutyl)thian-3-amine (CID 63922445) is 1,1-dioxo-N-(3-phenylbutyl)thian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(3-phenylbutyl)thian-3-amine?
The canonical SMILES for 1,1-dioxo-N-(3-phenylbutyl)thian-3-amine is CC(CCNC1CCCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of 1,1-dioxo-N-(3-phenylbutyl)thian-3-amine?
The InChIKey is CBFPRUAKWUZNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-13(14-6-3-2-4-7-14)9-10-16-15-8-5-11-19(17,18)12-15/h2-4,6-7,13,15-16H,5,8-12H2,1H3.
What are the key properties of 1,1-dioxo-N-(3-phenylbutyl)thian-3-amine?
1,1-dioxo-N-(3-phenylbutyl)thian-3-amine has a molecular weight of 281.42 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(3-phenylbutyl)thian-3-amine is sourced from PubChem (CID 63922445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).