6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide

C19H25NS2 — CID 162525229

IUPAC6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide
SMILESCSCC1C2CC3(C(N)=S)CC1CC(c1ccccc1)(C2)C3
InChIInChI=1S/C19H25NS2/c1-22-11-16-13-7-18(15-5-3-2-4-6-15)8-14(16)10-19(9-13,12-18)17(20)21/h2-6,13-14,16H,7-12H2,1H3,(H2,20,21)
InChIKeyUSUDAWKPKPDLSS-UHFFFAOYSA-N
MW331.55 g/mol
LogP4.40
Rot. Bonds4

About 6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide

6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide (PubChem CID 162525229) has the molecular formula C19H25NS2 and a molecular weight of 331.55 g/mol. Its IUPAC name is 6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide.

Molecular Properties

Compound Name6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide
PubChem CID162525229
Molecular FormulaC19H25NS2
Molecular Weight331.55 g/mol
Exact Mass331.14
IUPAC Name6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide
SMILESCSCC1C2CC3(C(N)=S)CC1CC(c1ccccc1)(C2)C3
InChIInChI=1S/C19H25NS2/c1-22-11-16-13-7-18(15-5-3-2-4-6-15)8-14(16)10-19(9-13,12-18)17(20)21/h2-6,13-14,16H,7-12H2,1H3,(H2,20,21)
InChIKeyUSUDAWKPKPDLSS-UHFFFAOYSA-N
XLogP4.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 54.40
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-ethoxy-3-phenyladamantane-1-carbothioamide
CID 162526146
3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide
CID 162525470
N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide
CID 162754434
1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166985126
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione
CID 162525288
methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate
CID 171762434
N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide
CID 162525268
(7R)-N-(4-aminocyclohexyl)-6-ethyl-3-phenyladamantane-1-carboxamide
CID 162754679
N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide
CID 171762346
3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen
CID 162525363
7-ethyl-3-(ethylamino)-5-phenylbicyclo[3.2.1]octane-1-carbothioamide
CID 166909029
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone
CID 162525540

Frequently Asked Questions

What is the IUPAC name of 6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide?
The IUPAC name of 6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide (CID 162525229) is 6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide.
What is the SMILES notation for 6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide?
The canonical SMILES for 6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide is CSCC1C2CC3(C(N)=S)CC1CC(c1ccccc1)(C2)C3.
What is the InChIKey of 6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide?
The InChIKey is USUDAWKPKPDLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NS2/c1-22-11-16-13-7-18(15-5-3-2-4-6-15)8-14(16)10-19(9-13,12-18)17(20)21/h2-6,13-14,16H,7-12H2,1H3,(H2,20,21).
What are the key properties of 6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide?
6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide has a molecular weight of 331.55 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide is sourced from PubChem (CID 162525229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).