fluorobenzene;S-propyl N-[4-(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate

C30H34F2N2OS — CID 143892539

IUPACfluorobenzene;S-propyl N-[4-(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate
SMILESCCCSC(=O)Nc1cc2c3c(c1)C(C)(c1ccc(F)cc1)CCN3CCC2C.Fc1ccccc1
InChIInChI=1S/C24H29FN2OS.C6H5F/c1-4-13-29-23(28)26-19-14-20-16(2)9-11-27-12-10-24(3,21(15-19)22(20)27)17-5-7-18(25)8-6-17;7-6-4-2-1-3-5-6/h5-8,14-16H,4,9-13H2,1-3H3,(H,26,28);1-5H
InChIKeyLXCUEBONXNNIEA-UHFFFAOYSA-N
MW508.68 g/mol
LogP8.35
Rot. Bonds4

About fluorobenzene;S-propyl N-[4-(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate

fluorobenzene;S-propyl N-[4-(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate (PubChem CID 143892539) has the molecular formula C30H34F2N2OS and a molecular weight of 508.68 g/mol. Its IUPAC name is fluorobenzene;S-propyl N-[4-(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate.

Molecular Properties

Compound Namefluorobenzene;S-propyl N-[4-(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate
PubChem CID143892539
Molecular FormulaC30H34F2N2OS
Molecular Weight508.68 g/mol
Exact Mass508.24
IUPAC Namefluorobenzene;S-propyl N-[4-(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate
SMILESCCCSC(=O)Nc1cc2c3c(c1)C(C)(c1ccc(F)cc1)CCN3CCC2C.Fc1ccccc1
InChIInChI=1S/C24H29FN2OS.C6H5F/c1-4-13-29-23(28)26-19-14-20-16(2)9-11-27-12-10-24(3,21(15-19)22(20)27)17-5-7-18(25)8-6-17;7-6-4-2-1-3-5-6/h5-8,14-16H,4,9-13H2,1-3H3,(H,26,28);1-5H
InChIKeyLXCUEBONXNNIEA-UHFFFAOYSA-N
XLogP8.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze fluorobenzene;S-propyl N-[4-(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of fluorobenzene;S-propyl N-[4-(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate?
The IUPAC name of fluorobenzene;S-propyl N-[4-(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate (CID 143892539) is fluorobenzene;S-propyl N-[4-(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate.
What is the SMILES notation for fluorobenzene;S-propyl N-[4-(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate?
The canonical SMILES for fluorobenzene;S-propyl N-[4-(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate is CCCSC(=O)Nc1cc2c3c(c1)C(C)(c1ccc(F)cc1)CCN3CCC2C.Fc1ccccc1.
What is the InChIKey of fluorobenzene;S-propyl N-[4-(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate?
The InChIKey is LXCUEBONXNNIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2OS.C6H5F/c1-4-13-29-23(28)26-19-14-20-16(2)9-11-27-12-10-24(3,21(15-19)22(20)27)17-5-7-18(25)8-6-17;7-6-4-2-1-3-5-6/h5-8,14-16H,4,9-13H2,1-3H3,(H,26,28);1-5H.
What are the key properties of fluorobenzene;S-propyl N-[4-(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate?
fluorobenzene;S-propyl N-[4-(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate has a molecular weight of 508.68 g/mol, XLogP of 8.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;S-propyl N-[4-(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate is sourced from PubChem (CID 143892539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).