3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide

C16H24N2OS2 — CID 107455208

IUPAC3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
SMILESCC1(C)CCN(CCOc2cccc(C(N)=S)c2)CCS1
InChIInChI=1S/C16H24N2OS2/c1-16(2)6-7-18(9-11-21-16)8-10-19-14-5-3-4-13(12-14)15(17)20/h3-5,12H,6-11H2,1-2H3,(H2,17,20)
InChIKeyWOBGHDJSVILINK-UHFFFAOYSA-N
MW324.51 g/mol
LogP2.92
Rot. Bonds5

About 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide

3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide (PubChem CID 107455208) has the molecular formula C16H24N2OS2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
PubChem CID107455208
Molecular FormulaC16H24N2OS2
Molecular Weight324.51 g/mol
Exact Mass324.13
IUPAC Name3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
SMILESCC1(C)CCN(CCOc2cccc(C(N)=S)c2)CCS1
InChIInChI=1S/C16H24N2OS2/c1-16(2)6-7-18(9-11-21-16)8-10-19-14-5-3-4-13(12-14)15(17)20/h3-5,12H,6-11H2,1-2H3,(H2,17,20)
InChIKeyWOBGHDJSVILINK-UHFFFAOYSA-N
XLogP2.92
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide
CID 65281532
3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 61419716
3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 61421199
3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 62988863
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 66084099
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide
CID 107455206
3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide
CID 107455050
3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile
CID 115683599
3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 102958115
3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 102958081
4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide
CID 43290506
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107455232

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide (CID 107455208) is 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide is CC1(C)CCN(CCOc2cccc(C(N)=S)c2)CCS1.
What is the InChIKey of 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide?
The InChIKey is WOBGHDJSVILINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS2/c1-16(2)6-7-18(9-11-21-16)8-10-19-14-5-3-4-13(12-14)15(17)20/h3-5,12H,6-11H2,1-2H3,(H2,17,20).
What are the key properties of 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide?
3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide has a molecular weight of 324.51 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 107455208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).