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

C12H19Cl3N4O3S — CID 35580254

IUPACN-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]morpholine-4-carboxamide
SMILESO=C(N[C@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)N1CCOCC1
InChIInChI=1S/C12H19Cl3N4O3S/c13-12(14,15)9(16-10(20)18-1-5-21-6-2-18)17-11(23)19-3-7-22-8-4-19/h9H,1-8H2,(H,16,20)(H,17,23)/t9-/m1/s1
InChIKeyCWVMDGOPILZNSU-SECBINFHSA-N
MW405.74 g/mol
LogP0.93
Rot. Bonds2

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

N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]morpholine-4-carboxamide (PubChem CID 35580254) has the molecular formula C12H19Cl3N4O3S and a molecular weight of 405.74 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]morpholine-4-carboxamide
PubChem CID35580254
Molecular FormulaC12H19Cl3N4O3S
Molecular Weight405.74 g/mol
Exact Mass404.02
IUPAC NameN-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]morpholine-4-carboxamide
SMILESO=C(N[C@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)N1CCOCC1
InChIInChI=1S/C12H19Cl3N4O3S/c13-12(14,15)9(16-10(20)18-1-5-21-6-2-18)17-11(23)19-3-7-22-8-4-19/h9H,1-8H2,(H,16,20)(H,17,23)/t9-/m1/s1
InChIKeyCWVMDGOPILZNSU-SECBINFHSA-N
XLogP0.93
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.74
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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]hexanamide
CID 7032079
2-iodo-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]benzamide
CID 3772162
N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]morpholine-4-carboxamide
CID 45155592
N-propan-2-ylmorpholine-4-carboxamide
CID 3411412
N-(2,2,2-trichloro-1-phenoxyethyl)morpholine-4-carboxamide
CID 2831270
[2,2,2-trichloro-1-(morpholine-4-carbonylamino)ethyl] 4-bromobenzoate
CID 4620724
N-[1-(2-chlorophenyl)ethyl]morpholine-4-carboxamide
CID 115575696
tert-butyl (2R)-2-(morpholine-4-carbonylamino)propanoate
CID 80979649
N-(1-cyclopropyl-3-hydroxypropyl)morpholine-4-carboxamide
CID 111457879
N-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrolidine-1-carboxamide
CID 116657750
N-[1-(oxan-4-yl)ethyl]morpholine-4-carboxamide
CID 103768181
3-methyl-2-(morpholine-4-carbonylamino)butanoyl iodide
CID 129144228

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]morpholine-4-carboxamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]morpholine-4-carboxamide (CID 35580254) is N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]morpholine-4-carboxamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]morpholine-4-carboxamide is O=C(N[C@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)N1CCOCC1.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]morpholine-4-carboxamide?
The InChIKey is CWVMDGOPILZNSU-SECBINFHSA-N. The full InChI is InChI=1S/C12H19Cl3N4O3S/c13-12(14,15)9(16-10(20)18-1-5-21-6-2-18)17-11(23)19-3-7-22-8-4-19/h9H,1-8H2,(H,16,20)(H,17,23)/t9-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]morpholine-4-carboxamide?
N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]morpholine-4-carboxamide has a molecular weight of 405.74 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]morpholine-4-carboxamide is sourced from PubChem (CID 35580254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).