S-methyl N-[(4S,10S)-4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate

C28H30N2OS — CID 58452947

IUPACS-methyl N-[(4S,10S)-4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate
SMILESCSC(=O)Nc1cc2c3c(c1)[C@H](c1ccc(C)cc1)CCN3CC[C@H]2c1ccc(C)cc1
InChIInChI=1S/C28H30N2OS/c1-18-4-8-20(9-5-18)23-12-14-30-15-13-24(21-10-6-19(2)7-11-21)26-17-22(29-28(31)32-3)16-25(23)27(26)30/h4-11,16-17,23-24H,12-15H2,1-3H3,(H,29,31)/t23-,24-/m0/s1
InChIKeyFSYXYIXOEKGBKD-ZEQRLZLVSA-N
MW442.63 g/mol
LogP7.08
Rot. Bonds3

About S-methyl N-[(4S,10S)-4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate

S-methyl N-[(4S,10S)-4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate (PubChem CID 58452947) has the molecular formula C28H30N2OS and a molecular weight of 442.63 g/mol. Its IUPAC name is S-methyl N-[(4S,10S)-4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[(4S,10S)-4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate
PubChem CID58452947
Molecular FormulaC28H30N2OS
Molecular Weight442.63 g/mol
Exact Mass442.21
IUPAC NameS-methyl N-[(4S,10S)-4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate
SMILESCSC(=O)Nc1cc2c3c(c1)[C@H](c1ccc(C)cc1)CCN3CC[C@H]2c1ccc(C)cc1
InChIInChI=1S/C28H30N2OS/c1-18-4-8-20(9-5-18)23-12-14-30-15-13-24(21-10-6-19(2)7-11-21)26-17-22(29-28(31)32-3)16-25(23)27(26)30/h4-11,16-17,23-24H,12-15H2,1-3H3,(H,29,31)/t23-,24-/m0/s1
InChIKeyFSYXYIXOEKGBKD-ZEQRLZLVSA-N
XLogP7.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 57.08
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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Frequently Asked Questions

What is the IUPAC name of S-methyl N-[(4S,10S)-4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate?
The IUPAC name of S-methyl N-[(4S,10S)-4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate (CID 58452947) is S-methyl N-[(4S,10S)-4,10-bis(4-methylphenyl)-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,10S)-4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate?
The canonical SMILES for S-methyl N-[(4S,10S)-4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate is CSC(=O)Nc1cc2c3c(c1)[C@H](c1ccc(C)cc1)CCN3CC[C@H]2c1ccc(C)cc1.
What is the InChIKey of S-methyl N-[(4S,10S)-4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate?
The InChIKey is FSYXYIXOEKGBKD-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H30N2OS/c1-18-4-8-20(9-5-18)23-12-14-30-15-13-24(21-10-6-19(2)7-11-21)26-17-22(29-28(31)32-3)16-25(23)27(26)30/h4-11,16-17,23-24H,12-15H2,1-3H3,(H,29,31)/t23-,24-/m0/s1.
What are the key properties of S-methyl N-[(4S,10S)-4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate?
S-methyl N-[(4S,10S)-4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate has a molecular weight of 442.63 g/mol, XLogP of 7.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[(4S,10S)-4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate is sourced from PubChem (CID 58452947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).