S-(dimethylamino) N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamothioate

C24H30FN3OS — CID 23504883

IUPACS-(dimethylamino) N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamothioate
SMILESCN(C)SC(=O)Nc1ccc2c(c1)C(CN1CCC(c3ccc(F)cc3)CC1)CC2
InChIInChI=1S/C24H30FN3OS/c1-27(2)30-24(29)26-22-10-7-19-3-4-20(23(19)15-22)16-28-13-11-18(12-14-28)17-5-8-21(25)9-6-17/h5-10,15,18,20H,3-4,11-14,16H2,1-2H3,(H,26,29)
InChIKeyOGGZVNKLYMUOPS-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.48
Rot. Bonds5

About S-(dimethylamino) N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamothioate

S-(dimethylamino) N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamothioate (PubChem CID 23504883) has the molecular formula C24H30FN3OS and a molecular weight of 427.59 g/mol. Its IUPAC name is S-(dimethylamino) N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamothioate.

Molecular Properties

Compound NameS-(dimethylamino) N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamothioate
PubChem CID23504883
Molecular FormulaC24H30FN3OS
Molecular Weight427.59 g/mol
Exact Mass427.21
IUPAC NameS-(dimethylamino) N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamothioate
SMILESCN(C)SC(=O)Nc1ccc2c(c1)C(CN1CCC(c3ccc(F)cc3)CC1)CC2
InChIInChI=1S/C24H30FN3OS/c1-27(2)30-24(29)26-22-10-7-19-3-4-20(23(19)15-22)16-28-13-11-18(12-14-28)17-5-8-21(25)9-6-17/h5-10,15,18,20H,3-4,11-14,16H2,1-2H3,(H,26,29)
InChIKeyOGGZVNKLYMUOPS-UHFFFAOYSA-N
XLogP5.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(dimethylamino) N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamothioate?
The IUPAC name of S-(dimethylamino) N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamothioate (CID 23504883) is S-(dimethylamino) N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamothioate.
What is the SMILES notation for S-(dimethylamino) N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamothioate?
The canonical SMILES for S-(dimethylamino) N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamothioate is CN(C)SC(=O)Nc1ccc2c(c1)C(CN1CCC(c3ccc(F)cc3)CC1)CC2.
What is the InChIKey of S-(dimethylamino) N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamothioate?
The InChIKey is OGGZVNKLYMUOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3OS/c1-27(2)30-24(29)26-22-10-7-19-3-4-20(23(19)15-22)16-28-13-11-18(12-14-28)17-5-8-21(25)9-6-17/h5-10,15,18,20H,3-4,11-14,16H2,1-2H3,(H,26,29).
What are the key properties of S-(dimethylamino) N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamothioate?
S-(dimethylamino) N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamothioate has a molecular weight of 427.59 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(dimethylamino) N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamothioate is sourced from PubChem (CID 23504883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).