deuterio-iodo-tritiomethane;4-[2-(4-isothiocyanatophenoxy)ethyl]morpholine;4-(2-morpholin-4-ylethoxy)aniline

C26H37IN4O4S — CID 161088263

IUPACdeuterio-iodo-tritiomethane;4-[2-(4-isothiocyanatophenoxy)ethyl]morpholine;4-(2-morpholin-4-ylethoxy)aniline
SMILESNc1ccc(OCCN2CCOCC2)cc1.S=C=Nc1ccc(OCCN2CCOCC2)cc1.[2H]C([3H])I
InChIInChI=1S/C13H16N2O2S.C12H18N2O2.CH3I/c18-11-14-12-1-3-13(4-2-12)17-10-7-15-5-8-16-9-6-15;13-11-1-3-12(4-2-11)16-10-7-14-5-8-15-9-6-14;1-2/h1-4H,5-10H2;1-4H,5-10,13H2;1H3/i;;1TD
InChIKeyUGUYCLMQILRXBR-YLOYXDOWSA-N
MW631.59 g/mol
LogP4.16
Rot. Bonds9

About deuterio-iodo-tritiomethane;4-[2-(4-isothiocyanatophenoxy)ethyl]morpholine;4-(2-morpholin-4-ylethoxy)aniline

deuterio-iodo-tritiomethane;4-[2-(4-isothiocyanatophenoxy)ethyl]morpholine;4-(2-morpholin-4-ylethoxy)aniline (PubChem CID 161088263) has the molecular formula C26H37IN4O4S and a molecular weight of 631.59 g/mol. Its IUPAC name is deuterio-iodo-tritiomethane;4-[2-(4-isothiocyanatophenoxy)ethyl]morpholine;4-(2-morpholin-4-ylethoxy)aniline.

Molecular Properties

Compound Namedeuterio-iodo-tritiomethane;4-[2-(4-isothiocyanatophenoxy)ethyl]morpholine;4-(2-morpholin-4-ylethoxy)aniline
PubChem CID161088263
Molecular FormulaC26H37IN4O4S
Molecular Weight631.59 g/mol
Exact Mass631.17
IUPAC Namedeuterio-iodo-tritiomethane;4-[2-(4-isothiocyanatophenoxy)ethyl]morpholine;4-(2-morpholin-4-ylethoxy)aniline
SMILESNc1ccc(OCCN2CCOCC2)cc1.S=C=Nc1ccc(OCCN2CCOCC2)cc1.[2H]C([3H])I
InChIInChI=1S/C13H16N2O2S.C12H18N2O2.CH3I/c18-11-14-12-1-3-13(4-2-12)17-10-7-15-5-8-16-9-6-15;13-11-1-3-12(4-2-11)16-10-7-14-5-8-15-9-6-14;1-2/h1-4H,5-10H2;1-4H,5-10,13H2;1H3/i;;1TD
InChIKeyUGUYCLMQILRXBR-YLOYXDOWSA-N
XLogP4.16
TPSA81.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze deuterio-iodo-tritiomethane;4-[2-(4-isothiocyanatophenoxy)ethyl]morpholine;4-(2-morpholin-4-ylethoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-morpholin-4-ylethoxy)aniline;hydrochloride
CID 89422137
methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342
4-[2-(4-ethynylphenoxy)ethyl]morpholine
CID 58608139
aniline;2-methoxy-4-(2-morpholin-4-ylethoxy)aniline
CID 68685508
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
4-[4-(2-morpholin-4-ylethoxy)phenyl]sulfanylbenzene-1,2-diamine
CID 154418402
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
1-[4-(2-morpholin-4-ylethoxy)phenyl]ethanol
CID 43503698
N-[4-(2-morpholin-4-ylethoxy)phenyl]methanethioamide
CID 142830576
(2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one
CID 71518525
4-[4-(2-morpholin-4-ylethoxy)phenyl]heptan-4-amine
CID 138678189
5-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-one
CID 71543198

Frequently Asked Questions

What is the IUPAC name of deuterio-iodo-tritiomethane;4-[2-(4-isothiocyanatophenoxy)ethyl]morpholine;4-(2-morpholin-4-ylethoxy)aniline?
The IUPAC name of deuterio-iodo-tritiomethane;4-[2-(4-isothiocyanatophenoxy)ethyl]morpholine;4-(2-morpholin-4-ylethoxy)aniline (CID 161088263) is deuterio-iodo-tritiomethane;4-[2-(4-isothiocyanatophenoxy)ethyl]morpholine;4-(2-morpholin-4-ylethoxy)aniline.
What is the SMILES notation for deuterio-iodo-tritiomethane;4-[2-(4-isothiocyanatophenoxy)ethyl]morpholine;4-(2-morpholin-4-ylethoxy)aniline?
The canonical SMILES for deuterio-iodo-tritiomethane;4-[2-(4-isothiocyanatophenoxy)ethyl]morpholine;4-(2-morpholin-4-ylethoxy)aniline is Nc1ccc(OCCN2CCOCC2)cc1.S=C=Nc1ccc(OCCN2CCOCC2)cc1.[2H]C([3H])I.
What is the InChIKey of deuterio-iodo-tritiomethane;4-[2-(4-isothiocyanatophenoxy)ethyl]morpholine;4-(2-morpholin-4-ylethoxy)aniline?
The InChIKey is UGUYCLMQILRXBR-YLOYXDOWSA-N. The full InChI is InChI=1S/C13H16N2O2S.C12H18N2O2.CH3I/c18-11-14-12-1-3-13(4-2-12)17-10-7-15-5-8-16-9-6-15;13-11-1-3-12(4-2-11)16-10-7-14-5-8-15-9-6-14;1-2/h1-4H,5-10H2;1-4H,5-10,13H2;1H3/i;;1TD.
What are the key properties of deuterio-iodo-tritiomethane;4-[2-(4-isothiocyanatophenoxy)ethyl]morpholine;4-(2-morpholin-4-ylethoxy)aniline?
deuterio-iodo-tritiomethane;4-[2-(4-isothiocyanatophenoxy)ethyl]morpholine;4-(2-morpholin-4-ylethoxy)aniline has a molecular weight of 631.59 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio-iodo-tritiomethane;4-[2-(4-isothiocyanatophenoxy)ethyl]morpholine;4-(2-morpholin-4-ylethoxy)aniline is sourced from PubChem (CID 161088263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).