methyl N-(2-adamantyl)carbamodithioate

C12H19NS2 — CID 11543253

IUPACmethyl N-(2-adamantyl)carbamodithioate
SMILESCSC(=S)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H19NS2/c1-15-12(14)13-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3,(H,13,14)
InChIKeyGLEUVPIIIJOINY-UHFFFAOYSA-N
MW241.42 g/mol
LogP3.05
Rot. Bonds1

About methyl N-(2-adamantyl)carbamodithioate

methyl N-(2-adamantyl)carbamodithioate (PubChem CID 11543253) has the molecular formula C12H19NS2 and a molecular weight of 241.42 g/mol. Its IUPAC name is methyl N-(2-adamantyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(2-adamantyl)carbamodithioate
PubChem CID11543253
Molecular FormulaC12H19NS2
Molecular Weight241.42 g/mol
Exact Mass241.10
IUPAC Namemethyl N-(2-adamantyl)carbamodithioate
SMILESCSC(=S)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H19NS2/c1-15-12(14)13-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3,(H,13,14)
InChIKeyGLEUVPIIIJOINY-UHFFFAOYSA-N
XLogP3.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 methyl N-(2-adamantyl)carbamodithioate?
The IUPAC name of methyl N-(2-adamantyl)carbamodithioate (CID 11543253) is methyl N-(2-adamantyl)carbamodithioate.
What is the SMILES notation for methyl N-(2-adamantyl)carbamodithioate?
The canonical SMILES for methyl N-(2-adamantyl)carbamodithioate is CSC(=S)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of methyl N-(2-adamantyl)carbamodithioate?
The InChIKey is GLEUVPIIIJOINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS2/c1-15-12(14)13-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3,(H,13,14).
What are the key properties of methyl N-(2-adamantyl)carbamodithioate?
methyl N-(2-adamantyl)carbamodithioate has a molecular weight of 241.42 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-adamantyl)carbamodithioate is sourced from PubChem (CID 11543253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).