N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]hexanamide

C13H22Cl3N3O2S — CID 7032079

IUPACN-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]hexanamide
SMILESCCCCCC(=O)NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H22Cl3N3O2S/c1-2-3-4-5-10(20)17-11(13(14,15)16)18-12(22)19-6-8-21-9-7-19/h11H,2-9H2,1H3,(H,17,20)(H,18,22)
InChIKeyKNTDLMGIWNBELZ-UHFFFAOYSA-N
MW390.76 g/mol
LogP2.59
Rot. Bonds6

About N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]hexanamide

N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]hexanamide (PubChem CID 7032079) has the molecular formula C13H22Cl3N3O2S and a molecular weight of 390.76 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]hexanamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]hexanamide
PubChem CID7032079
Molecular FormulaC13H22Cl3N3O2S
Molecular Weight390.76 g/mol
Exact Mass389.05
IUPAC NameN-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]hexanamide
SMILESCCCCCC(=O)NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H22Cl3N3O2S/c1-2-3-4-5-10(20)17-11(13(14,15)16)18-12(22)19-6-8-21-9-7-19/h11H,2-9H2,1H3,(H,17,20)(H,18,22)
InChIKeyKNTDLMGIWNBELZ-UHFFFAOYSA-N
XLogP2.59
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.76
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]morpholine-4-carboxamide
CID 35580254
4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3093407
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 4090269
2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide
CID 3772162
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970
N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide
CID 98130387
N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide
CID 99692880
3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3507549
1-morpholin-4-yldodecane-1-thione
CID 10379215
ethane;1-morpholin-4-ylhexan-1-one
CID 143214280

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]hexanamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]hexanamide (CID 7032079) is N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]hexanamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]hexanamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]hexanamide is CCCCCC(=O)NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]hexanamide?
The InChIKey is KNTDLMGIWNBELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22Cl3N3O2S/c1-2-3-4-5-10(20)17-11(13(14,15)16)18-12(22)19-6-8-21-9-7-19/h11H,2-9H2,1H3,(H,17,20)(H,18,22).
What are the key properties of N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]hexanamide?
N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]hexanamide has a molecular weight of 390.76 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]hexanamide is sourced from PubChem (CID 7032079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).