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

C30H27FN4OS — CID 23937184

IUPAC6-(4-fluorophenyl)-N-(3-methylphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCc1cccc(NC(=S)c2c(-c3ccc(F)cc3)c3c4n(c(COc5ccccc5)nn24)CCCC3)c1
InChIInChI=1S/C30H27FN4OS/c1-20-8-7-9-23(18-20)32-29(37)28-27(21-13-15-22(31)16-14-21)25-12-5-6-17-34-26(33-35(28)30(25)34)19-36-24-10-3-2-4-11-24/h2-4,7-11,13-16,18H,5-6,12,17,19H2,1H3,(H,32,37)
InChIKeyMIDKHRGYNBBZEL-UHFFFAOYSA-N
MW510.64 g/mol
LogP6.95
Rot. Bonds6

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

6-(4-fluorophenyl)-N-(3-methylphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 23937184) has the molecular formula C30H27FN4OS and a molecular weight of 510.64 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N-(3-methylphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-N-(3-methylphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
PubChem CID23937184
Molecular FormulaC30H27FN4OS
Molecular Weight510.64 g/mol
Exact Mass510.19
IUPAC Name6-(4-fluorophenyl)-N-(3-methylphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCc1cccc(NC(=S)c2c(-c3ccc(F)cc3)c3c4n(c(COc5ccccc5)nn24)CCCC3)c1
InChIInChI=1S/C30H27FN4OS/c1-20-8-7-9-23(18-20)32-29(37)28-27(21-13-15-22(31)16-14-21)25-12-5-6-17-34-26(33-35(28)30(25)34)19-36-24-10-3-2-4-11-24/h2-4,7-11,13-16,18H,5-6,12,17,19H2,1H3,(H,32,37)
InChIKeyMIDKHRGYNBBZEL-UHFFFAOYSA-N
XLogP6.95
TPSA43.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N-(3-methylphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The IUPAC name of 6-(4-fluorophenyl)-N-(3-methylphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 23937184) is 6-(4-fluorophenyl)-N-(3-methylphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.
What is the SMILES notation for 6-(4-fluorophenyl)-N-(3-methylphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The canonical SMILES for 6-(4-fluorophenyl)-N-(3-methylphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is Cc1cccc(NC(=S)c2c(-c3ccc(F)cc3)c3c4n(c(COc5ccccc5)nn24)CCCC3)c1.
What is the InChIKey of 6-(4-fluorophenyl)-N-(3-methylphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The InChIKey is MIDKHRGYNBBZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4OS/c1-20-8-7-9-23(18-20)32-29(37)28-27(21-13-15-22(31)16-14-21)25-12-5-6-17-34-26(33-35(28)30(25)34)19-36-24-10-3-2-4-11-24/h2-4,7-11,13-16,18H,5-6,12,17,19H2,1H3,(H,32,37).
What are the key properties of 6-(4-fluorophenyl)-N-(3-methylphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
6-(4-fluorophenyl)-N-(3-methylphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 510.64 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-N-(3-methylphenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 23937184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).