N-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide

C9H18N2OS2 — CID 115587666

IUPACN-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide
SMILESCOCCNC(=S)N1CCCSCC1
InChIInChI=1S/C9H18N2OS2/c1-12-6-3-10-9(13)11-4-2-7-14-8-5-11/h2-8H2,1H3,(H,10,13)
InChIKeyCPKVNLVNSWKNMT-UHFFFAOYSA-N
MW234.39 g/mol
LogP0.95
Rot. Bonds3

About N-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide

N-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide (PubChem CID 115587666) has the molecular formula C9H18N2OS2 and a molecular weight of 234.39 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide
PubChem CID115587666
Molecular FormulaC9H18N2OS2
Molecular Weight234.39 g/mol
Exact Mass234.09
IUPAC NameN-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide
SMILESCOCCNC(=S)N1CCCSCC1
InChIInChI=1S/C9H18N2OS2/c1-12-6-3-10-9(13)11-4-2-7-14-8-5-11/h2-8H2,1H3,(H,10,13)
InChIKeyCPKVNLVNSWKNMT-UHFFFAOYSA-N
XLogP0.95
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethylamino)-1-(1,4-thiazepan-4-yl)ethanone
CID 79282673
4-ethyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 3191985
N-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide
CID 115587662
N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide
CID 115579030
4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 113224046
N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide
CID 115611482
3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide
CID 116509286
N-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide
CID 115616217
4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8626829
3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid
CID 81084619
2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride
CID 120986257
N-(2-phenylethyl)thiomorpholine-4-carbothioamide
CID 3686189

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide?
The IUPAC name of N-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide (CID 115587666) is N-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide.
What is the SMILES notation for N-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide?
The canonical SMILES for N-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide is COCCNC(=S)N1CCCSCC1.
What is the InChIKey of N-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide?
The InChIKey is CPKVNLVNSWKNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS2/c1-12-6-3-10-9(13)11-4-2-7-14-8-5-11/h2-8H2,1H3,(H,10,13).
What are the key properties of N-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide?
N-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide has a molecular weight of 234.39 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide is sourced from PubChem (CID 115587666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).