N-(1-adamantyl)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]methanethioamide

C24H28N4S — CID 173241684

IUPACN-(1-adamantyl)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]methanethioamide
SMILESN#Cc1ccc(Cn2cncc2CCN(C=S)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H28N4S/c25-13-18-1-3-19(4-2-18)15-27-16-26-14-23(27)5-6-28(17-29)24-10-20-7-21(11-24)9-22(8-20)12-24/h1-4,14,16-17,20-22H,5-12,15H2
InChIKeyBBFUVLKNRUSYAE-UHFFFAOYSA-N
MW404.58 g/mol
LogP4.57
Rot. Bonds7

About N-(1-adamantyl)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]methanethioamide

N-(1-adamantyl)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]methanethioamide (PubChem CID 173241684) has the molecular formula C24H28N4S and a molecular weight of 404.58 g/mol. Its IUPAC name is N-(1-adamantyl)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]methanethioamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]methanethioamide
PubChem CID173241684
Molecular FormulaC24H28N4S
Molecular Weight404.58 g/mol
Exact Mass404.20
IUPAC NameN-(1-adamantyl)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]methanethioamide
SMILESN#Cc1ccc(Cn2cncc2CCN(C=S)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H28N4S/c25-13-18-1-3-19(4-2-18)15-27-16-26-14-23(27)5-6-28(17-29)24-10-20-7-21(11-24)9-22(8-20)12-24/h1-4,14,16-17,20-22H,5-12,15H2
InChIKeyBBFUVLKNRUSYAE-UHFFFAOYSA-N
XLogP4.57
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]methanethioamide?
The IUPAC name of N-(1-adamantyl)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]methanethioamide (CID 173241684) is N-(1-adamantyl)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]methanethioamide.
What is the SMILES notation for N-(1-adamantyl)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]methanethioamide?
The canonical SMILES for N-(1-adamantyl)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]methanethioamide is N#Cc1ccc(Cn2cncc2CCN(C=S)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-(1-adamantyl)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]methanethioamide?
The InChIKey is BBFUVLKNRUSYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4S/c25-13-18-1-3-19(4-2-18)15-27-16-26-14-23(27)5-6-28(17-29)24-10-20-7-21(11-24)9-22(8-20)12-24/h1-4,14,16-17,20-22H,5-12,15H2.
What are the key properties of N-(1-adamantyl)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]methanethioamide?
N-(1-adamantyl)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]methanethioamide has a molecular weight of 404.58 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]methanethioamide is sourced from PubChem (CID 173241684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).