6-ethoxy-3-phenyladamantane-1-carbothioamide

C19H25NOS — CID 162526146

IUPAC6-ethoxy-3-phenyladamantane-1-carbothioamide
SMILESCCOC1C2CC3(C(N)=S)CC1CC(c1ccccc1)(C2)C3
InChIInChI=1S/C19H25NOS/c1-2-21-16-13-8-18(15-6-4-3-5-7-15)9-14(16)11-19(10-13,12-18)17(20)22/h3-7,13-14,16H,2,8-12H2,1H3,(H2,20,22)
InChIKeyLVHXUIHQNAXTMB-UHFFFAOYSA-N
MW315.48 g/mol
LogP3.83
Rot. Bonds4

About 6-ethoxy-3-phenyladamantane-1-carbothioamide

6-ethoxy-3-phenyladamantane-1-carbothioamide (PubChem CID 162526146) has the molecular formula C19H25NOS and a molecular weight of 315.48 g/mol. Its IUPAC name is 6-ethoxy-3-phenyladamantane-1-carbothioamide.

Molecular Properties

Compound Name6-ethoxy-3-phenyladamantane-1-carbothioamide
PubChem CID162526146
Molecular FormulaC19H25NOS
Molecular Weight315.48 g/mol
Exact Mass315.17
IUPAC Name6-ethoxy-3-phenyladamantane-1-carbothioamide
SMILESCCOC1C2CC3(C(N)=S)CC1CC(c1ccccc1)(C2)C3
InChIInChI=1S/C19H25NOS/c1-2-21-16-13-8-18(15-6-4-3-5-7-15)9-14(16)11-19(10-13,12-18)17(20)22/h3-7,13-14,16H,2,8-12H2,1H3,(H2,20,22)
InChIKeyLVHXUIHQNAXTMB-UHFFFAOYSA-N
XLogP3.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide
CID 162525229
3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide
CID 162525470
N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide
CID 171762359
3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide
CID 162754583
N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide
CID 162754434
3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide
CID 166908419
methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate
CID 171762434
3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen
CID 162525363
1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166985126
7-ethyl-3-(ethylamino)-5-phenylbicyclo[3.2.1]octane-1-carbothioamide
CID 166909029
3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide;molecular hydrogen
CID 162754582
3-phenyl-6-propylideneadamantane-1-carboxamide
CID 166909043

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-phenyladamantane-1-carbothioamide?
The IUPAC name of 6-ethoxy-3-phenyladamantane-1-carbothioamide (CID 162526146) is 6-ethoxy-3-phenyladamantane-1-carbothioamide.
What is the SMILES notation for 6-ethoxy-3-phenyladamantane-1-carbothioamide?
The canonical SMILES for 6-ethoxy-3-phenyladamantane-1-carbothioamide is CCOC1C2CC3(C(N)=S)CC1CC(c1ccccc1)(C2)C3.
What is the InChIKey of 6-ethoxy-3-phenyladamantane-1-carbothioamide?
The InChIKey is LVHXUIHQNAXTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NOS/c1-2-21-16-13-8-18(15-6-4-3-5-7-15)9-14(16)11-19(10-13,12-18)17(20)22/h3-7,13-14,16H,2,8-12H2,1H3,(H2,20,22).
What are the key properties of 6-ethoxy-3-phenyladamantane-1-carbothioamide?
6-ethoxy-3-phenyladamantane-1-carbothioamide has a molecular weight of 315.48 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-phenyladamantane-1-carbothioamide is sourced from PubChem (CID 162526146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).