N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide

C11H22N2O2S — CID 115597442

IUPACN-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide
SMILESCCOCCCNC(=S)N1CCCOCC1
InChIInChI=1S/C11H22N2O2S/c1-2-14-8-3-5-12-11(16)13-6-4-9-15-10-7-13/h2-10H2,1H3,(H,12,16)
InChIKeyQLWGYSVMFDMBBM-UHFFFAOYSA-N
MW246.38 g/mol
LogP1.01
Rot. Bonds5

About N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide

N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide (PubChem CID 115597442) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide
PubChem CID115597442
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC NameN-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide
SMILESCCOCCCNC(=S)N1CCCOCC1
InChIInChI=1S/C11H22N2O2S/c1-2-14-8-3-5-12-11(16)13-6-4-9-15-10-7-13/h2-10H2,1H3,(H,12,16)
InChIKeyQLWGYSVMFDMBBM-UHFFFAOYSA-N
XLogP1.01
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 51.01
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

N-propylmorpholine-4-carbothioamide
CID 19653716
N-(2-methoxyethyl)azepane-1-carbothioamide
CID 2956020
1-Methyl-3-[2-[3-(methylamino)propoxy]ethyl]thiourea
CID 174282056
N-(3-propan-2-yloxypropyl)morpholine-4-carbothioamide
CID 2031379
N-(3-methoxypropyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 4767625
N-(3-methoxypropyl)morpholine-4-carbothioamide
CID 5080352
1-(2-Methoxyethyl)-3-(3-methoxypropyl)thiourea
CID 19652101
3-(2-Methoxyethyl)-1,1-dipropylthiourea
CID 19653026
1,1-Dibutyl-3-(2-methoxyethyl)thiourea
CID 19653170
N-(3-ethoxypropyl)azepane-1-carbothioamide
CID 43384644
N-(3-ethoxypropyl)morpholine-4-carbothioamide
CID 43384703
3-(3-Ethoxypropyl)-1,1-diethylthiourea
CID 43384715

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide?
The IUPAC name of N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide (CID 115597442) is N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide.
What is the SMILES notation for N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide?
The canonical SMILES for N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide is CCOCCCNC(=S)N1CCCOCC1.
What is the InChIKey of N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide?
The InChIKey is QLWGYSVMFDMBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-2-14-8-3-5-12-11(16)13-6-4-9-15-10-7-13/h2-10H2,1H3,(H,12,16).
What are the key properties of N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide?
N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide has a molecular weight of 246.38 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide is sourced from PubChem (CID 115597442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).