methyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide

C12H21IN3S- — CID 45108729

IUPACmethyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide
SMILESCS/C(=N\C12CC3CC(CC(C3)C1)C2)NN.[I-]
InChIInChI=1S/C12H21N3S.HI/c1-16-11(15-13)14-12-5-8-2-9(6-12)4-10(3-8)7-12;/h8-10H,2-7,13H2,1H3,(H,14,15);1H/p-1
InChIKeyRBSZHHLNSXURLI-UHFFFAOYSA-M
MW366.29 g/mol
LogP-0.86
Rot. Bonds1

About methyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide

methyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide (PubChem CID 45108729) has the molecular formula C12H21IN3S- and a molecular weight of 366.29 g/mol. Its IUPAC name is methyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide.

Molecular Properties

Compound Namemethyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide
PubChem CID45108729
Molecular FormulaC12H21IN3S-
Molecular Weight366.29 g/mol
Exact Mass366.05
IUPAC Namemethyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide
SMILESCS/C(=N\C12CC3CC(CC(C3)C1)C2)NN.[I-]
InChIInChI=1S/C12H21N3S.HI/c1-16-11(15-13)14-12-5-8-2-9(6-12)4-10(3-8)7-12;/h8-10H,2-7,13H2,1H3,(H,14,15);1H/p-1
InChIKeyRBSZHHLNSXURLI-UHFFFAOYSA-M
XLogP-0.86
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N'-(1-adamantyl)carbamimidothioate
CID 134112347
2-(1-adamantyl)-1-hydroxyguanidine
CID 62483921
1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide
CID 171722216
N,N'-bis(1-adamantyl)-2,2-dimethylpropanimidamide
CID 15393138
methyl N-(1-adamantyl)-3,3-dimethylbutanimidate
CID 98127220
methyl N'-(1-adamantyl)-N-[5-[[(3-ethylhex-5-enylamino)-methylsulfanylmethylidene]amino]pentyl]carbamimidothioate
CID 176547661
1-(18O)nitrosoadamantane
CID 10080757
2-(1-adamantyl)-1,3-diphenylguanidine
CID 58030681
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
methyl N-(1-adamantyl)-N'-benzylcarbamimidothioate
CID 146341779
adamantan-1-ol;azane
CID 66728775

Frequently Asked Questions

What is the IUPAC name of methyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide?
The IUPAC name of methyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide (CID 45108729) is methyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide.
What is the SMILES notation for methyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide?
The canonical SMILES for methyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide is CS/C(=N\C12CC3CC(CC(C3)C1)C2)NN.[I-].
What is the InChIKey of methyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide?
The InChIKey is RBSZHHLNSXURLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21N3S.HI/c1-16-11(15-13)14-12-5-8-2-9(6-12)4-10(3-8)7-12;/h8-10H,2-7,13H2,1H3,(H,14,15);1H/p-1.
What are the key properties of methyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide?
methyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide has a molecular weight of 366.29 g/mol, XLogP of -0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide is sourced from PubChem (CID 45108729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).