N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

C21H24F4N2O2S — CID 40950737

IUPACN-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c(F)c1F
InChIInChI=1S/C21H24F4N2O2S/c1-9(21-6-10-3-11(7-21)5-12(4-10)8-21)26-20(30)27-19(28)13-14(22)16(24)18(29-2)17(25)15(13)23/h9-12H,3-8H2,1-2H3,(H2,26,27,28,30)/t9-,10?,11?,12?,21?/m1/s1
InChIKeyDPRIMAPBPKZYDM-CRURNWASSA-N
MW444.49 g/mol
LogP4.46
Rot. Bonds4

About N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (PubChem CID 40950737) has the molecular formula C21H24F4N2O2S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
PubChem CID40950737
Molecular FormulaC21H24F4N2O2S
Molecular Weight444.49 g/mol
Exact Mass444.15
IUPAC NameN-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c(F)c1F
InChIInChI=1S/C21H24F4N2O2S/c1-9(21-6-10-3-11(7-21)5-12(4-10)8-21)26-20(30)27-19(28)13-14(22)16(24)18(29-2)17(25)15(13)23/h9-12H,3-8H2,1-2H3,(H2,26,27,28,30)/t9-,10?,11?,12?,21?/m1/s1
InChIKeyDPRIMAPBPKZYDM-CRURNWASSA-N
XLogP4.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The IUPAC name of N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (CID 40950737) is N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.
What is the SMILES notation for N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The canonical SMILES for N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is COc1c(F)c(F)c(C(=O)NC(=S)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c(F)c1F.
What is the InChIKey of N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The InChIKey is DPRIMAPBPKZYDM-CRURNWASSA-N. The full InChI is InChI=1S/C21H24F4N2O2S/c1-9(21-6-10-3-11(7-21)5-12(4-10)8-21)26-20(30)27-19(28)13-14(22)16(24)18(29-2)17(25)15(13)23/h9-12H,3-8H2,1-2H3,(H2,26,27,28,30)/t9-,10?,11?,12?,21?/m1/s1.
What are the key properties of N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide has a molecular weight of 444.49 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is sourced from PubChem (CID 40950737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).