1-[4-(3-fluorophenyl)-10-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-propylthiourea

C28H30FN3S — CID 59145029

IUPAC1-[4-(3-fluorophenyl)-10-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-propylthiourea
SMILESCCCNC(=S)Nc1cc2c3c(c1)C(c1cccc(F)c1)CCN3CCC2c1ccccc1
InChIInChI=1S/C28H30FN3S/c1-2-13-30-28(33)31-22-17-25-23(19-7-4-3-5-8-19)11-14-32-15-12-24(26(18-22)27(25)32)20-9-6-10-21(29)16-20/h3-10,16-18,23-24H,2,11-15H2,1H3,(H2,30,31,33)
InChIKeyKMFHRJIODQSXJQ-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.40
Rot. Bonds5

About 1-[4-(3-fluorophenyl)-10-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-propylthiourea

1-[4-(3-fluorophenyl)-10-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-propylthiourea (PubChem CID 59145029) has the molecular formula C28H30FN3S and a molecular weight of 459.63 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)-10-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-propylthiourea.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)-10-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-propylthiourea
PubChem CID59145029
Molecular FormulaC28H30FN3S
Molecular Weight459.63 g/mol
Exact Mass459.21
IUPAC Name1-[4-(3-fluorophenyl)-10-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-propylthiourea
SMILESCCCNC(=S)Nc1cc2c3c(c1)C(c1cccc(F)c1)CCN3CCC2c1ccccc1
InChIInChI=1S/C28H30FN3S/c1-2-13-30-28(33)31-22-17-25-23(19-7-4-3-5-8-19)11-14-32-15-12-24(26(18-22)27(25)32)20-9-6-10-21(29)16-20/h3-10,16-18,23-24H,2,11-15H2,1H3,(H2,30,31,33)
InChIKeyKMFHRJIODQSXJQ-UHFFFAOYSA-N
XLogP6.40
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenyl)-10-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-propylthiourea?
The IUPAC name of 1-[4-(3-fluorophenyl)-10-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-propylthiourea (CID 59145029) is 1-[4-(3-fluorophenyl)-10-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-propylthiourea.
What is the SMILES notation for 1-[4-(3-fluorophenyl)-10-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-propylthiourea?
The canonical SMILES for 1-[4-(3-fluorophenyl)-10-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-propylthiourea is CCCNC(=S)Nc1cc2c3c(c1)C(c1cccc(F)c1)CCN3CCC2c1ccccc1.
What is the InChIKey of 1-[4-(3-fluorophenyl)-10-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-propylthiourea?
The InChIKey is KMFHRJIODQSXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3S/c1-2-13-30-28(33)31-22-17-25-23(19-7-4-3-5-8-19)11-14-32-15-12-24(26(18-22)27(25)32)20-9-6-10-21(29)16-20/h3-10,16-18,23-24H,2,11-15H2,1H3,(H2,30,31,33).
What are the key properties of 1-[4-(3-fluorophenyl)-10-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-propylthiourea?
1-[4-(3-fluorophenyl)-10-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-propylthiourea has a molecular weight of 459.63 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenyl)-10-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]-3-propylthiourea is sourced from PubChem (CID 59145029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).