N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide

C14H27N3OS — CID 43384645

IUPACN-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide
SMILESS=C(NCCCN1CCOCC1)N1CCCCCC1
InChIInChI=1S/C14H27N3OS/c19-14(17-8-3-1-2-4-9-17)15-6-5-7-16-10-12-18-13-11-16/h1-13H2,(H,15,19)
InChIKeyVWGRANBWWVVZME-UHFFFAOYSA-N
MW285.46 g/mol
LogP1.46
Rot. Bonds4

About N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide

N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide (PubChem CID 43384645) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide
PubChem CID43384645
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC NameN-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide
SMILESS=C(NCCCN1CCOCC1)N1CCCCCC1
InChIInChI=1S/C14H27N3OS/c19-14(17-8-3-1-2-4-9-17)15-6-5-7-16-10-12-18-13-11-16/h1-13H2,(H,15,19)
InChIKeyVWGRANBWWVVZME-UHFFFAOYSA-N
XLogP1.46
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 51.46
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-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide
CID 7036892
8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 140528274
N,N'-bis(3-morpholin-4-ylpropyl)propanediamide
CID 21205309
1-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 115570403
2-(3-morpholin-4-ylpropylamino)-2-oxoacetic acid
CID 43444981
(E)-N-(3-morpholin-4-ylpropyl)but-2-en-2-amine
CID 156564164
2-bromo-N-(3-morpholin-4-ylpropyl)acetamide
CID 52984035
N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide
CID 115597442
(4R)-N-(3-morpholin-4-ylpropyl)azepane-4-carboxamide
CID 125446683
4-(2-hydroxyphenyl)-N-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide
CID 8627121
1-(3-morpholin-4-ylpropylcarbamoyl)piperidine-4-carboxylic acid
CID 43348298
1-(4-fluorobenzoyl)-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 51304812

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide (CID 43384645) is N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide is S=C(NCCCN1CCOCC1)N1CCCCCC1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide?
The InChIKey is VWGRANBWWVVZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c19-14(17-8-3-1-2-4-9-17)15-6-5-7-16-10-12-18-13-11-16/h1-13H2,(H,15,19).
What are the key properties of N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide?
N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide has a molecular weight of 285.46 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide is sourced from PubChem (CID 43384645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).