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

C26H26FN5S — CID 4111359

IUPAC2-[(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
SMILESC=CCNC(=S)c1c(-c2ccccc2)c2c3n(c(CNc4ccc(F)cc4)nn13)CCCC2
InChIInChI=1S/C26H26FN5S/c1-2-15-28-25(33)24-23(18-8-4-3-5-9-18)21-10-6-7-16-31-22(30-32(24)26(21)31)17-29-20-13-11-19(27)12-14-20/h2-5,8-9,11-14,29H,1,6-7,10,15-17H2,(H,28,33)
InChIKeyHYYXZCLAQNNVRT-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.34
Rot. Bonds7

About 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

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 (PubChem CID 4111359) has the molecular formula C26H26FN5S and a molecular weight of 459.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID4111359
Molecular FormulaC26H26FN5S
Molecular Weight459.59 g/mol
Exact Mass459.19
IUPAC Name2-[(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
SMILESC=CCNC(=S)c1c(-c2ccccc2)c2c3n(c(CNc4ccc(F)cc4)nn13)CCCC2
InChIInChI=1S/C26H26FN5S/c1-2-15-28-25(33)24-23(18-8-4-3-5-9-18)21-10-6-7-16-31-22(30-32(24)26(21)31)17-29-20-13-11-19(27)12-14-20/h2-5,8-9,11-14,29H,1,6-7,10,15-17H2,(H,28,33)
InChIKeyHYYXZCLAQNNVRT-UHFFFAOYSA-N
XLogP5.34
TPSA46.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloroanilino)methyl]-6-(4-fluorophenyl)-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 171114818
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
2-[(4-bromoanilino)methyl]-N,6-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 44789664
6-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-2-[(4-fluoroanilino)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 16761418
6-(4-chlorophenyl)-N-cyclohexyl-2-[(4-methylanilino)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2375876
6-(4-bromophenyl)-2-[(3-chloro-2-methylanilino)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 45129289
N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide
CID 2324716
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
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
N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2338372
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
6-(4-chlorophenyl)-N-(2-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2380449

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCNC(=S)c1c(-c2ccccc2)c2c3n(c(CNc4ccc(F)cc4)nn13)CCCC2.
What is the InChIKey of 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?
The InChIKey is HYYXZCLAQNNVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5S/c1-2-15-28-25(33)24-23(18-8-4-3-5-9-18)21-10-6-7-16-31-22(30-32(24)26(21)31)17-29-20-13-11-19(27)12-14-20/h2-5,8-9,11-14,29H,1,6-7,10,15-17H2,(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 459.59 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4111359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).