3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide

C17H26N2S — CID 65281338

IUPAC3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide
SMILESCC1(C)CCCN(CC(C(N)=S)c2ccccc2)CC1
InChIInChI=1S/C17H26N2S/c1-17(2)9-6-11-19(12-10-17)13-15(16(18)20)14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3,(H2,18,20)
InChIKeyCMQGIPLFXDOVMD-UHFFFAOYSA-N
MW290.48 g/mol
LogP3.57
Rot. Bonds4

About 3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide

3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide (PubChem CID 65281338) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide.

Molecular Properties

Compound Name3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide
PubChem CID65281338
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide
SMILESCC1(C)CCCN(CC(C(N)=S)c2ccccc2)CC1
InChIInChI=1S/C17H26N2S/c1-17(2)9-6-11-19(12-10-17)13-15(16(18)20)14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3,(H2,18,20)
InChIKeyCMQGIPLFXDOVMD-UHFFFAOYSA-N
XLogP3.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4-dimethylazepan-1-yl)-2-methyl-1-phenylpropan-1-amine
CID 65282253
2-(4,4-dimethylazepan-1-yl)-N-ethyl-1-phenylethanamine
CID 65280974
3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide
CID 64536326
3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide
CID 79166415
3-(4,4-dimethylazepan-1-yl)-N'-hydroxy-3-phenylpropanimidamide
CID 77064506
2-(4,4-dimethylazepan-1-yl)-1-(4-ethylphenyl)ethanol
CID 65282317
3-amino-1-(4,4-dimethylpiperidin-1-yl)-2-phenylpropan-1-one
CID 62937432
3-(3-methyl-2-oxoimidazolidin-1-yl)-2-phenylpropanethioamide
CID 64535741
2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 119031136
3-[2-(2-hydroxyethyl)piperidin-1-yl]-2-phenylpropanethioamide
CID 64536512
3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide
CID 64535933
2-phenyl-3-piperidin-1-ylpropanoic acid;hydrochloride
CID 67449753

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide?
The IUPAC name of 3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide (CID 65281338) is 3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide.
What is the SMILES notation for 3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide?
The canonical SMILES for 3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide is CC1(C)CCCN(CC(C(N)=S)c2ccccc2)CC1.
What is the InChIKey of 3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide?
The InChIKey is CMQGIPLFXDOVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-17(2)9-6-11-19(12-10-17)13-15(16(18)20)14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3,(H2,18,20).
What are the key properties of 3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide?
3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide has a molecular weight of 290.48 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide is sourced from PubChem (CID 65281338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).