methyl N'-(1-adamantyl)carbamimidothioate

C12H20N2S — CID 134112347

IUPACmethyl N'-(1-adamantyl)carbamimidothioate
SMILESCS/C(N)=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20N2S/c1-15-11(13)14-12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3,(H2,13,14)
InChIKeySKFMLFZRLNMDSA-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.63
Rot. Bonds1

About methyl N'-(1-adamantyl)carbamimidothioate

methyl N'-(1-adamantyl)carbamimidothioate (PubChem CID 134112347) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is methyl N'-(1-adamantyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(1-adamantyl)carbamimidothioate
PubChem CID134112347
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Namemethyl N'-(1-adamantyl)carbamimidothioate
SMILESCS/C(N)=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20N2S/c1-15-11(13)14-12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3,(H2,13,14)
InChIKeySKFMLFZRLNMDSA-UHFFFAOYSA-N
XLogP2.63
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.63
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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Related Compounds

methyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide
CID 45108729
1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide
CID 171722216
2-(1-adamantyl)-1-hydroxyguanidine
CID 62483921
N,N'-bis(1-adamantyl)-2,2-dimethylpropanimidamide
CID 15393138
methyl N-(1-adamantyl)-3,3-dimethylbutanimidate
CID 98127220
N'-tert-butyladamantane-1-carboximidamide
CID 63181228
2-(1-adamantyl)-1,3-diphenylguanidine
CID 58030681
1-(18O)nitrosoadamantane
CID 10080757
2-(1-adamantylmethyl)guanidine;hydrochloride
CID 141469451
2,3-bis(1-adamantyl)-1-amino-1-carbamimidoylguanidine
CID 21197367
methyl N-(1-adamantyl)-4-(1H-imidazol-5-yl)piperidine-1-carboximidothioate
CID 10808357
N'-hydroxyadamantane-1-carboximidamide
CID 6019767

Frequently Asked Questions

What is the IUPAC name of methyl N'-(1-adamantyl)carbamimidothioate?
The IUPAC name of methyl N'-(1-adamantyl)carbamimidothioate (CID 134112347) is methyl N'-(1-adamantyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(1-adamantyl)carbamimidothioate?
The canonical SMILES for methyl N'-(1-adamantyl)carbamimidothioate is CS/C(N)=N\C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl N'-(1-adamantyl)carbamimidothioate?
The InChIKey is SKFMLFZRLNMDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-15-11(13)14-12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3,(H2,13,14).
What are the key properties of methyl N'-(1-adamantyl)carbamimidothioate?
methyl N'-(1-adamantyl)carbamimidothioate has a molecular weight of 224.37 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(1-adamantyl)carbamimidothioate is sourced from PubChem (CID 134112347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).