N-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C31H38N4OS — CID 2345392

IUPACN-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCCCC[C@H](CC)CNC(=S)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2
InChIInChI=1S/C31H38N4OS/c1-3-5-14-23(4-2)21-32-30(37)29-28(24-15-8-6-9-16-24)26-19-12-13-20-34-27(33-35(29)31(26)34)22-36-25-17-10-7-11-18-25/h6-11,15-18,23H,3-5,12-14,19-22H2,1-2H3,(H,32,37)/t23-/m0/s1
InChIKeyPFXDYVDZNYLXQD-QHCPKHFHSA-N
MW514.74 g/mol
LogP7.20
Rot. Bonds11

About N-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

N-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 2345392) has the molecular formula C31H38N4OS and a molecular weight of 514.74 g/mol. Its IUPAC name is N-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

Compound NameN-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
PubChem CID2345392
Molecular FormulaC31H38N4OS
Molecular Weight514.74 g/mol
Exact Mass514.28
IUPAC NameN-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCCCC[C@H](CC)CNC(=S)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2
InChIInChI=1S/C31H38N4OS/c1-3-5-14-23(4-2)21-32-30(37)29-28(24-15-8-6-9-16-24)26-19-12-13-20-34-27(33-35(29)31(26)34)22-36-25-17-10-7-11-18-25/h6-11,15-18,23H,3-5,12-14,19-22H2,1-2H3,(H,32,37)/t23-/m0/s1
InChIKeyPFXDYVDZNYLXQD-QHCPKHFHSA-N
XLogP7.20
TPSA43.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide with MolForge

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Related Compounds

dimethyl-[2-[[2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]ethyl]azanium
CID 2345397
2-[(4-fluoroanilino)methyl]-6-phenyl-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 4111359
6-(4-methylphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-propan-2-ylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2409076
N-cyclohexyl-2-[(4-fluoroanilino)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2330328
6-(4-bromophenyl)-2-[(2,4-dichlorophenoxy)methyl]-N-(4-ethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 44788694
6-(4-chlorophenyl)-N-(4-ethylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 34637933
methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19651805
N-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide
CID 34319421
1-(2-ethylhexyl)-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111128089
2-ethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)hexan-1-amine
CID 107820060
2-(2-ethylhexyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90949798
(2R)-N-[(2S)-2-ethylhexyl]-2-phenoxybutanamide
CID 2165377

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The IUPAC name of N-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 2345392) is N-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.
What is the SMILES notation for N-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The canonical SMILES for N-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is CCCC[C@H](CC)CNC(=S)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2.
What is the InChIKey of N-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The InChIKey is PFXDYVDZNYLXQD-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H38N4OS/c1-3-5-14-23(4-2)21-32-30(37)29-28(24-15-8-6-9-16-24)26-19-12-13-20-34-27(33-35(29)31(26)34)22-36-25-17-10-7-11-18-25/h6-11,15-18,23H,3-5,12-14,19-22H2,1-2H3,(H,32,37)/t23-/m0/s1.
What are the key properties of N-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
N-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 514.74 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 2345392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).