N-(1-adamantyl)-3,3-dimethylbutanethioamide

C16H27NS — CID 7103155

IUPACN-(1-adamantyl)-3,3-dimethylbutanethioamide
SMILESCC(C)(C)CC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27NS/c1-15(2,3)10-14(18)17-16-7-11-4-12(8-16)6-13(5-11)9-16/h11-13H,4-10H2,1-3H3,(H,17,18)
InChIKeyGMAYVCKIXUORSU-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.31
Rot. Bonds2

About N-(1-adamantyl)-3,3-dimethylbutanethioamide

N-(1-adamantyl)-3,3-dimethylbutanethioamide (PubChem CID 7103155) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is N-(1-adamantyl)-3,3-dimethylbutanethioamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3,3-dimethylbutanethioamide
PubChem CID7103155
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC NameN-(1-adamantyl)-3,3-dimethylbutanethioamide
SMILESCC(C)(C)CC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27NS/c1-15(2,3)10-14(18)17-16-7-11-4-12(8-16)6-13(5-11)9-16/h11-13H,4-10H2,1-3H3,(H,17,18)
InChIKeyGMAYVCKIXUORSU-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.31
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-(1-adamantyl)-3,3-dimethylbutanethioamide?
The IUPAC name of N-(1-adamantyl)-3,3-dimethylbutanethioamide (CID 7103155) is N-(1-adamantyl)-3,3-dimethylbutanethioamide.
What is the SMILES notation for N-(1-adamantyl)-3,3-dimethylbutanethioamide?
The canonical SMILES for N-(1-adamantyl)-3,3-dimethylbutanethioamide is CC(C)(C)CC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-3,3-dimethylbutanethioamide?
The InChIKey is GMAYVCKIXUORSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-15(2,3)10-14(18)17-16-7-11-4-12(8-16)6-13(5-11)9-16/h11-13H,4-10H2,1-3H3,(H,17,18).
What are the key properties of N-(1-adamantyl)-3,3-dimethylbutanethioamide?
N-(1-adamantyl)-3,3-dimethylbutanethioamide has a molecular weight of 265.47 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3,3-dimethylbutanethioamide is sourced from PubChem (CID 7103155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).