3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile

C14H18N2O2S — CID 63923333

IUPAC3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile
SMILESN#CCC(NC1CCCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C14H18N2O2S/c15-9-8-14(12-5-2-1-3-6-12)16-13-7-4-10-19(17,18)11-13/h1-3,5-6,13-14,16H,4,7-8,10-11H2
InChIKeyCCSMXZMDLSCVNJ-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.81
Rot. Bonds4

About 3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile

3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile (PubChem CID 63923333) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile
PubChem CID63923333
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile
SMILESN#CCC(NC1CCCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C14H18N2O2S/c15-9-8-14(12-5-2-1-3-6-12)16-13-7-4-10-19(17,18)11-13/h1-3,5-6,13-14,16H,4,7-8,10-11H2
InChIKeyCCSMXZMDLSCVNJ-UHFFFAOYSA-N
XLogP1.81
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1,1-dioxothian-3-yl)amino]butanenitrile
CID 63922147
1,1-dioxo-N-(3-phenylbutyl)thian-3-amine
CID 63922445
N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine
CID 63923514
N-[1-(3-fluorophenyl)propyl]-1,1-dioxothian-3-amine
CID 114871597
N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine
CID 63922699
2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile
CID 63922916
(2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol
CID 114010168
3-[(1-methylcyclopentyl)amino]-3-phenylpropanenitrile
CID 62780214
3-[(2-methylsulfanylcyclopentyl)amino]-3-phenylpropanenitrile
CID 114121615
N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine
CID 81382661
2-[(1,1-dioxothian-3-yl)amino]-N-phenylpropanamide
CID 63924534
(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile?
The IUPAC name of 3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile (CID 63923333) is 3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile.
What is the SMILES notation for 3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile?
The canonical SMILES for 3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile is N#CCC(NC1CCCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of 3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile?
The InChIKey is CCSMXZMDLSCVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c15-9-8-14(12-5-2-1-3-6-12)16-13-7-4-10-19(17,18)11-13/h1-3,5-6,13-14,16H,4,7-8,10-11H2.
What are the key properties of 3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile?
3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile has a molecular weight of 278.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile is sourced from PubChem (CID 63923333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).