2-(2-hydroxy-2-adamantyl)-N,N-dimethylpropanethioamide

C15H25NOS — CID 4645489

IUPAC2-(2-hydroxy-2-adamantyl)-N,N-dimethylpropanethioamide
SMILESCC(C(=S)N(C)C)C1(O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H25NOS/c1-9(14(18)16(2)3)15(17)12-5-10-4-11(7-12)8-13(15)6-10/h9-13,17H,4-8H2,1-3H3
InChIKeyPXOMHCCSXAPNPW-UHFFFAOYSA-N
MW267.44 g/mol
LogP2.70
Rot. Bonds2

About 2-(2-hydroxy-2-adamantyl)-N,N-dimethylpropanethioamide

2-(2-hydroxy-2-adamantyl)-N,N-dimethylpropanethioamide (PubChem CID 4645489) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 2-(2-hydroxy-2-adamantyl)-N,N-dimethylpropanethioamide.

Molecular Properties

Compound Name2-(2-hydroxy-2-adamantyl)-N,N-dimethylpropanethioamide
PubChem CID4645489
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name2-(2-hydroxy-2-adamantyl)-N,N-dimethylpropanethioamide
SMILESCC(C(=S)N(C)C)C1(O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H25NOS/c1-9(14(18)16(2)3)15(17)12-5-10-4-11(7-12)8-13(15)6-10/h9-13,17H,4-8H2,1-3H3
InChIKeyPXOMHCCSXAPNPW-UHFFFAOYSA-N
XLogP2.70
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 52.70
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 2-(2-hydroxy-2-adamantyl)-N,N-dimethylpropanethioamide?
The IUPAC name of 2-(2-hydroxy-2-adamantyl)-N,N-dimethylpropanethioamide (CID 4645489) is 2-(2-hydroxy-2-adamantyl)-N,N-dimethylpropanethioamide.
What is the SMILES notation for 2-(2-hydroxy-2-adamantyl)-N,N-dimethylpropanethioamide?
The canonical SMILES for 2-(2-hydroxy-2-adamantyl)-N,N-dimethylpropanethioamide is CC(C(=S)N(C)C)C1(O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-hydroxy-2-adamantyl)-N,N-dimethylpropanethioamide?
The InChIKey is PXOMHCCSXAPNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-9(14(18)16(2)3)15(17)12-5-10-4-11(7-12)8-13(15)6-10/h9-13,17H,4-8H2,1-3H3.
What are the key properties of 2-(2-hydroxy-2-adamantyl)-N,N-dimethylpropanethioamide?
2-(2-hydroxy-2-adamantyl)-N,N-dimethylpropanethioamide has a molecular weight of 267.44 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-adamantyl)-N,N-dimethylpropanethioamide is sourced from PubChem (CID 4645489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).