3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide

C11H20N2OS2 — CID 107455059

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide
SMILESCC(C(=O)N1CCSC(C)(C)CC1)C(N)=S
InChIInChI=1S/C11H20N2OS2/c1-8(9(12)15)10(14)13-5-4-11(2,3)16-7-6-13/h8H,4-7H2,1-3H3,(H2,12,15)
InChIKeyRBULTDZZOHRWQJ-UHFFFAOYSA-N
MW260.43 g/mol
LogP1.65
Rot. Bonds2

About 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide

3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide (PubChem CID 107455059) has the molecular formula C11H20N2OS2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide
PubChem CID107455059
Molecular FormulaC11H20N2OS2
Molecular Weight260.43 g/mol
Exact Mass260.10
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide
SMILESCC(C(=O)N1CCSC(C)(C)CC1)C(N)=S
InChIInChI=1S/C11H20N2OS2/c1-8(9(12)15)10(14)13-5-4-11(2,3)16-7-6-13/h8H,4-7H2,1-3H3,(H2,12,15)
InChIKeyRBULTDZZOHRWQJ-UHFFFAOYSA-N
XLogP1.65
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 51.65
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

1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 107300674
3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one
CID 107454599
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide
CID 107455082
(2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one
CID 107571032
7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide
CID 107265793
2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107453818
2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one
CID 107454692
3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide
CID 107455050
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone
CID 107300809
2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide
CID 107271958
1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione
CID 107454936
2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
CID 107457557

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide (CID 107455059) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide is CC(C(=O)N1CCSC(C)(C)CC1)C(N)=S.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide?
The InChIKey is RBULTDZZOHRWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS2/c1-8(9(12)15)10(14)13-5-4-11(2,3)16-7-6-13/h8H,4-7H2,1-3H3,(H2,12,15).
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide has a molecular weight of 260.43 g/mol, XLogP of 1.65, 2 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)-2-methyl-3-oxopropanethioamide is sourced from PubChem (CID 107455059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).