N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide

C24H29N5O4S — CID 3672617

IUPACN-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide
SMILESCOc1ccc(OC)c(CCNC(=S)N2CCOC(COc3ccc(-n4cncn4)cc3)C2)c1
InChIInChI=1S/C24H29N5O4S/c1-30-21-7-8-23(31-2)18(13-21)9-10-26-24(34)28-11-12-32-22(14-28)15-33-20-5-3-19(4-6-20)29-17-25-16-27-29/h3-8,13,16-17,22H,9-12,14-15H2,1-2H3,(H,26,34)
InChIKeyYZIMDHYDRKSOAV-UHFFFAOYSA-N
MW483.59 g/mol
LogP2.48
Rot. Bonds9

About N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide

N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide (PubChem CID 3672617) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide
PubChem CID3672617
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC NameN-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide
SMILESCOc1ccc(OC)c(CCNC(=S)N2CCOC(COc3ccc(-n4cncn4)cc3)C2)c1
InChIInChI=1S/C24H29N5O4S/c1-30-21-7-8-23(31-2)18(13-21)9-10-26-24(34)28-11-12-32-22(14-28)15-33-20-5-3-19(4-6-20)29-17-25-16-27-29/h3-8,13,16-17,22H,9-12,14-15H2,1-2H3,(H,26,34)
InChIKeyYZIMDHYDRKSOAV-UHFFFAOYSA-N
XLogP2.48
TPSA82.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]morpholine-4-carbothioamide
CID 3777711
N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]piperidine-1-carbothioamide
CID 3866913
(3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone
CID 3860035
1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one
CID 3823221
3-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 3803792
N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide
CID 3708597
3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one
CID 74224102
N-[(2,5-dimethoxyphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 60590010
2-[4-[3-(2,5-dimethoxyphenyl)propanoyl]morpholin-2-yl]acetic acid
CID 119248755
2-(2,5-dimethoxyphenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 78808726
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[(2R)-oxolan-2-yl]acetamide
CID 94484955
2-(3,5-dimethoxyphenyl)-1-[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]ethanone
CID 46100167

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide?
The IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide (CID 3672617) is N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide?
The canonical SMILES for N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide is COc1ccc(OC)c(CCNC(=S)N2CCOC(COc3ccc(-n4cncn4)cc3)C2)c1.
What is the InChIKey of N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide?
The InChIKey is YZIMDHYDRKSOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-30-21-7-8-23(31-2)18(13-21)9-10-26-24(34)28-11-12-32-22(14-28)15-33-20-5-3-19(4-6-20)29-17-25-16-27-29/h3-8,13,16-17,22H,9-12,14-15H2,1-2H3,(H,26,34).
What are the key properties of N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide?
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide has a molecular weight of 483.59 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide is sourced from PubChem (CID 3672617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).