3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide

C16H22N2OS2 — CID 107455082

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide
SMILESCC1(C)CCN(C(=O)C(C(N)=S)c2ccccc2)CCS1
InChIInChI=1S/C16H22N2OS2/c1-16(2)8-9-18(10-11-21-16)15(19)13(14(17)20)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H2,17,20)
InChIKeyFMHVNZYZSYGSRY-UHFFFAOYSA-N
MW322.50 g/mol
LogP2.80
Rot. Bonds3

About 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide

3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide (PubChem CID 107455082) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide
PubChem CID107455082
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide
SMILESCC1(C)CCN(C(=O)C(C(N)=S)c2ccccc2)CCS1
InChIInChI=1S/C16H22N2OS2/c1-16(2)8-9-18(10-11-21-16)15(19)13(14(17)20)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H2,17,20)
InChIKeyFMHVNZYZSYGSRY-UHFFFAOYSA-N
XLogP2.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide
CID 107455059
3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide
CID 62877558
3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide
CID 106669510
3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
CID 66083061
3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide
CID 62972948
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 107300674
3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide
CID 107455050
3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
CID 63619451
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylacetohydrazide
CID 107458803
3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one
CID 107454599
(2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one
CID 107571032
4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide
CID 107161116

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide (CID 107455082) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide is CC1(C)CCN(C(=O)C(C(N)=S)c2ccccc2)CCS1.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide?
The InChIKey is FMHVNZYZSYGSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-16(2)8-9-18(10-11-21-16)15(19)13(14(17)20)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H2,17,20).
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide has a molecular weight of 322.50 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide is sourced from PubChem (CID 107455082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).