N-methyladamantane-2-carbothioamide

C12H19NS — CID 789783

IUPACN-methyladamantane-2-carbothioamide
SMILESCNC(=S)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H19NS/c1-13-12(14)11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3,(H,13,14)
InChIKeyAYRQCQXSMWMWLM-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.61
Rot. Bonds1

About N-methyladamantane-2-carbothioamide

N-methyladamantane-2-carbothioamide (PubChem CID 789783) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is N-methyladamantane-2-carbothioamide.

Molecular Properties

Compound NameN-methyladamantane-2-carbothioamide
PubChem CID789783
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC NameN-methyladamantane-2-carbothioamide
SMILESCNC(=S)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H19NS/c1-13-12(14)11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3,(H,13,14)
InChIKeyAYRQCQXSMWMWLM-UHFFFAOYSA-N
XLogP2.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methyladamantane-2-carbothioamide?
The IUPAC name of N-methyladamantane-2-carbothioamide (CID 789783) is N-methyladamantane-2-carbothioamide.
What is the SMILES notation for N-methyladamantane-2-carbothioamide?
The canonical SMILES for N-methyladamantane-2-carbothioamide is CNC(=S)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-methyladamantane-2-carbothioamide?
The InChIKey is AYRQCQXSMWMWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-13-12(14)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 N-methyladamantane-2-carbothioamide?
N-methyladamantane-2-carbothioamide has a molecular weight of 209.36 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyladamantane-2-carbothioamide is sourced from PubChem (CID 789783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).