N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]morpholine-4-carboxamide

C15H18Cl3N5O5S — CID 45155592

IUPACN-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]morpholine-4-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(NC(=O)N1CCOCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H18Cl3N5O5S/c1-27-11-3-2-9(23(25)26)8-10(11)19-13(29)20-12(15(16,17)18)21-14(24)22-4-6-28-7-5-22/h2-3,8,12H,4-7H2,1H3,(H,21,24)(H2,19,20,29)
InChIKeyNRZUNRTYNSRCTD-UHFFFAOYSA-N
MW486.77 g/mol
LogP2.63
Rot. Bonds5

About N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]morpholine-4-carboxamide

N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]morpholine-4-carboxamide (PubChem CID 45155592) has the molecular formula C15H18Cl3N5O5S and a molecular weight of 486.77 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]morpholine-4-carboxamide
PubChem CID45155592
Molecular FormulaC15H18Cl3N5O5S
Molecular Weight486.77 g/mol
Exact Mass485.01
IUPAC NameN-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]morpholine-4-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(NC(=O)N1CCOCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H18Cl3N5O5S/c1-27-11-3-2-9(23(25)26)8-10(11)19-13(29)20-12(15(16,17)18)21-14(24)22-4-6-28-7-5-22/h2-3,8,12H,4-7H2,1H3,(H,21,24)(H2,19,20,29)
InChIKeyNRZUNRTYNSRCTD-UHFFFAOYSA-N
XLogP2.63
TPSA118.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.77
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 1070692
2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 3628411
N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide
CID 3093600
1-(2-methoxy-5-nitrophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea
CID 3728853
(2S)-N-(2-methoxy-5-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 2654021
N-(2-methoxy-5-nitrophenyl)pyrrolidine-1-carboxamide
CID 47191407
N'-(2-methoxy-5-nitrophenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 108518532
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 3409715
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4923027
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23097995
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7583953
(2R)-N-(3,4-dimethylphenyl)-2-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-2-phenylacetamide
CID 10027451

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]morpholine-4-carboxamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]morpholine-4-carboxamide (CID 45155592) is N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]morpholine-4-carboxamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]morpholine-4-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=S)NC(NC(=O)N1CCOCC1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]morpholine-4-carboxamide?
The InChIKey is NRZUNRTYNSRCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl3N5O5S/c1-27-11-3-2-9(23(25)26)8-10(11)19-13(29)20-12(15(16,17)18)21-14(24)22-4-6-28-7-5-22/h2-3,8,12H,4-7H2,1H3,(H,21,24)(H2,19,20,29).
What are the key properties of N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]morpholine-4-carboxamide?
N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]morpholine-4-carboxamide has a molecular weight of 486.77 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]morpholine-4-carboxamide is sourced from PubChem (CID 45155592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).