4-(1,4-oxazepan-4-yl)benzenecarbothioamide

C12H16N2OS — CID 62974018

IUPAC4-(1,4-oxazepan-4-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCOCC2)cc1
InChIInChI=1S/C12H16N2OS/c13-12(16)10-2-4-11(5-3-10)14-6-1-8-15-9-7-14/h2-5H,1,6-9H2,(H2,13,16)
InChIKeyJSKPJRDTUAZXAT-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.55
Rot. Bonds2

About 4-(1,4-oxazepan-4-yl)benzenecarbothioamide

4-(1,4-oxazepan-4-yl)benzenecarbothioamide (PubChem CID 62974018) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-(1,4-oxazepan-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(1,4-oxazepan-4-yl)benzenecarbothioamide
PubChem CID62974018
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name4-(1,4-oxazepan-4-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCOCC2)cc1
InChIInChI=1S/C12H16N2OS/c13-12(16)10-2-4-11(5-3-10)14-6-1-8-15-9-7-14/h2-5H,1,6-9H2,(H2,13,16)
InChIKeyJSKPJRDTUAZXAT-UHFFFAOYSA-N
XLogP1.55
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.55
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

4-morpholin-4-ylbenzenecarbothioamide
CID 2795360
3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide
CID 82805205
4-(4-pyrrolidin-1-ylphenyl)morpholine
CID 67305085
4-(4-iodophenyl)-1,4-oxazepane
CID 121246914
4-[4-[(E)-3-(4-morpholin-4-ylphenyl)but-2-en-2-yl]phenyl]morpholine
CID 15946701
2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 63786659
(1R)-1-[4-(1,4-oxazepan-4-yl)phenyl]ethanol
CID 78941068
4-[4-(bromomethyl)phenyl]-1,4-oxazepane
CID 107082990
4-[4-(1-fluoroethenyl)phenyl]morpholine
CID 125492138
4-morpholin-4-ylbenzenecarbothioic S-acid
CID 20689810
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide
CID 66369887

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-oxazepan-4-yl)benzenecarbothioamide?
The IUPAC name of 4-(1,4-oxazepan-4-yl)benzenecarbothioamide (CID 62974018) is 4-(1,4-oxazepan-4-yl)benzenecarbothioamide.
What is the SMILES notation for 4-(1,4-oxazepan-4-yl)benzenecarbothioamide?
The canonical SMILES for 4-(1,4-oxazepan-4-yl)benzenecarbothioamide is NC(=S)c1ccc(N2CCCOCC2)cc1.
What is the InChIKey of 4-(1,4-oxazepan-4-yl)benzenecarbothioamide?
The InChIKey is JSKPJRDTUAZXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c13-12(16)10-2-4-11(5-3-10)14-6-1-8-15-9-7-14/h2-5H,1,6-9H2,(H2,13,16).
What are the key properties of 4-(1,4-oxazepan-4-yl)benzenecarbothioamide?
4-(1,4-oxazepan-4-yl)benzenecarbothioamide has a molecular weight of 236.34 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-oxazepan-4-yl)benzenecarbothioamide is sourced from PubChem (CID 62974018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).