methyl N-(1-adamantyl)-N'-benzylcarbamimidothioate

C19H26N2S — CID 146341779

IUPACmethyl N-(1-adamantyl)-N'-benzylcarbamimidothioate
SMILESCS/C(=N\Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26N2S/c1-22-18(20-13-14-5-3-2-4-6-14)21-19-10-15-7-16(11-19)9-17(8-15)12-19/h2-6,15-17H,7-13H2,1H3,(H,20,21)
InChIKeyYAHCPAGAVRBDIM-UHFFFAOYSA-N
MW314.50 g/mol
LogP4.46
Rot. Bonds3

About methyl N-(1-adamantyl)-N'-benzylcarbamimidothioate

methyl N-(1-adamantyl)-N'-benzylcarbamimidothioate (PubChem CID 146341779) has the molecular formula C19H26N2S and a molecular weight of 314.50 g/mol. Its IUPAC name is methyl N-(1-adamantyl)-N'-benzylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-(1-adamantyl)-N'-benzylcarbamimidothioate
PubChem CID146341779
Molecular FormulaC19H26N2S
Molecular Weight314.50 g/mol
Exact Mass314.18
IUPAC Namemethyl N-(1-adamantyl)-N'-benzylcarbamimidothioate
SMILESCS/C(=N\Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26N2S/c1-22-18(20-13-14-5-3-2-4-6-14)21-19-10-15-7-16(11-19)9-17(8-15)12-19/h2-6,15-17H,7-13H2,1H3,(H,20,21)
InChIKeyYAHCPAGAVRBDIM-UHFFFAOYSA-N
XLogP4.46
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(1-adamantyl)-N'-benzylcarbamimidothioate?
The IUPAC name of methyl N-(1-adamantyl)-N'-benzylcarbamimidothioate (CID 146341779) is methyl N-(1-adamantyl)-N'-benzylcarbamimidothioate.
What is the SMILES notation for methyl N-(1-adamantyl)-N'-benzylcarbamimidothioate?
The canonical SMILES for methyl N-(1-adamantyl)-N'-benzylcarbamimidothioate is CS/C(=N\Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl N-(1-adamantyl)-N'-benzylcarbamimidothioate?
The InChIKey is YAHCPAGAVRBDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2S/c1-22-18(20-13-14-5-3-2-4-6-14)21-19-10-15-7-16(11-19)9-17(8-15)12-19/h2-6,15-17H,7-13H2,1H3,(H,20,21).
What are the key properties of methyl N-(1-adamantyl)-N'-benzylcarbamimidothioate?
methyl N-(1-adamantyl)-N'-benzylcarbamimidothioate has a molecular weight of 314.50 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-adamantyl)-N'-benzylcarbamimidothioate is sourced from PubChem (CID 146341779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).