S-methyl N-[(4S)-4-(3-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate

C20H21FN2OS — CID 143892518

IUPACS-methyl N-[(4S)-4-(3-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate
SMILESCSC(=O)Nc1cc2c3c(c1)[C@H](c1cccc(F)c1)CCN3CCC2
InChIInChI=1S/C20H21FN2OS/c1-25-20(24)22-16-11-14-5-3-8-23-9-7-17(18(12-16)19(14)23)13-4-2-6-15(21)10-13/h2,4,6,10-12,17H,3,5,7-9H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyBYMYOFXXLKZKQB-KRWDZBQOSA-N
MW356.47 g/mol
LogP5.01
Rot. Bonds2

About S-methyl N-[(4S)-4-(3-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate

S-methyl N-[(4S)-4-(3-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate (PubChem CID 143892518) has the molecular formula C20H21FN2OS and a molecular weight of 356.47 g/mol. Its IUPAC name is S-methyl N-[(4S)-4-(3-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[(4S)-4-(3-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate
PubChem CID143892518
Molecular FormulaC20H21FN2OS
Molecular Weight356.47 g/mol
Exact Mass356.14
IUPAC NameS-methyl N-[(4S)-4-(3-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate
SMILESCSC(=O)Nc1cc2c3c(c1)[C@H](c1cccc(F)c1)CCN3CCC2
InChIInChI=1S/C20H21FN2OS/c1-25-20(24)22-16-11-14-5-3-8-23-9-7-17(18(12-16)19(14)23)13-4-2-6-15(21)10-13/h2,4,6,10-12,17H,3,5,7-9H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyBYMYOFXXLKZKQB-KRWDZBQOSA-N
XLogP5.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 55.01
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'}

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Related Compounds

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CID 73669560
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CID 2854006
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Frequently Asked Questions

What is the IUPAC name of S-methyl N-[(4S)-4-(3-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate?
The IUPAC name of S-methyl N-[(4S)-4-(3-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate (CID 143892518) is S-methyl N-[(4S)-4-(3-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate.
What is the SMILES notation for S-methyl N-[(4S)-4-(3-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate?
The canonical SMILES for S-methyl N-[(4S)-4-(3-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate is CSC(=O)Nc1cc2c3c(c1)[C@H](c1cccc(F)c1)CCN3CCC2.
What is the InChIKey of S-methyl N-[(4S)-4-(3-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate?
The InChIKey is BYMYOFXXLKZKQB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21FN2OS/c1-25-20(24)22-16-11-14-5-3-8-23-9-7-17(18(12-16)19(14)23)13-4-2-6-15(21)10-13/h2,4,6,10-12,17H,3,5,7-9H2,1H3,(H,22,24)/t17-/m0/s1.
What are the key properties of S-methyl N-[(4S)-4-(3-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate?
S-methyl N-[(4S)-4-(3-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate has a molecular weight of 356.47 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[(4S)-4-(3-fluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate is sourced from PubChem (CID 143892518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).