N-tert-butyladamantane-1-carbothioamide

C15H25NS — CID 23732298

IUPACN-tert-butyladamantane-1-carbothioamide
SMILESCC(C)(C)NC(=S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H25NS/c1-14(2,3)16-13(17)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3,(H,16,17)
InChIKeyGFDIEZRJAWMZGW-UHFFFAOYSA-N
MW251.44 g/mol
LogP3.92
Rot. Bonds1

About N-tert-butyladamantane-1-carbothioamide

N-tert-butyladamantane-1-carbothioamide (PubChem CID 23732298) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is N-tert-butyladamantane-1-carbothioamide.

Molecular Properties

Compound NameN-tert-butyladamantane-1-carbothioamide
PubChem CID23732298
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC NameN-tert-butyladamantane-1-carbothioamide
SMILESCC(C)(C)NC(=S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H25NS/c1-14(2,3)16-13(17)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3,(H,16,17)
InChIKeyGFDIEZRJAWMZGW-UHFFFAOYSA-N
XLogP3.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 53.92
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-tert-butyladamantane-1-carbothioamide?
The IUPAC name of N-tert-butyladamantane-1-carbothioamide (CID 23732298) is N-tert-butyladamantane-1-carbothioamide.
What is the SMILES notation for N-tert-butyladamantane-1-carbothioamide?
The canonical SMILES for N-tert-butyladamantane-1-carbothioamide is CC(C)(C)NC(=S)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-tert-butyladamantane-1-carbothioamide?
The InChIKey is GFDIEZRJAWMZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-14(2,3)16-13(17)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3,(H,16,17).
What are the key properties of N-tert-butyladamantane-1-carbothioamide?
N-tert-butyladamantane-1-carbothioamide has a molecular weight of 251.44 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyladamantane-1-carbothioamide is sourced from PubChem (CID 23732298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).