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

C14H20N2OS2 — CID 61419716

IUPAC3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCN2CCCSCC2)c1
InChIInChI=1S/C14H20N2OS2/c15-14(18)12-3-1-4-13(11-12)17-8-6-16-5-2-9-19-10-7-16/h1,3-4,11H,2,5-10H2,(H2,15,18)
InChIKeyGXOLCMULGASMCU-UHFFFAOYSA-N
MW296.46 g/mol
LogP2.14
Rot. Bonds5

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

3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide (PubChem CID 61419716) has the molecular formula C14H20N2OS2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
PubChem CID61419716
Molecular FormulaC14H20N2OS2
Molecular Weight296.46 g/mol
Exact Mass296.10
IUPAC Name3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCN2CCCSCC2)c1
InChIInChI=1S/C14H20N2OS2/c15-14(18)12-3-1-4-13(11-12)17-8-6-16-5-2-9-19-10-7-16/h1,3-4,11H,2,5-10H2,(H2,15,18)
InChIKeyGXOLCMULGASMCU-UHFFFAOYSA-N
XLogP2.14
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.14
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-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 62988863
3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 107455208
4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide
CID 43290506
3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide
CID 65281532
4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane
CID 54971594
3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 61421199
3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 102958115
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 66084099
3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide
CID 43447696
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
N-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide
CID 61419450
3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 102958081

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide (CID 61419716) is 3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide is NC(=S)c1cccc(OCCN2CCCSCC2)c1.
What is the InChIKey of 3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide?
The InChIKey is GXOLCMULGASMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS2/c15-14(18)12-3-1-4-13(11-12)17-8-6-16-5-2-9-19-10-7-16/h1,3-4,11H,2,5-10H2,(H2,15,18).
What are the key properties of 3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide?
3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide has a molecular weight of 296.46 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 61419716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).