[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione

C28H40N2S — CID 162525288

IUPAC[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione
SMILESCC1(C)CN(C(=S)C23CC4CC(c5ccccc5)(CC(C2)C4CC2CC2)C3)CC[C@@H]1N
InChIInChI=1S/C28H40N2S/c1-26(2)18-30(11-10-24(26)29)25(31)28-15-20-13-27(17-28,22-6-4-3-5-7-22)14-21(16-28)23(20)12-19-8-9-19/h3-7,19-21,23-24H,8-18,29H2,1-2H3/t20?,21?,23?,24-,27?,28?/m0/s1
InChIKeyPDJVGODNNWFFNB-GEQDFUTGSA-N
MW436.71 g/mol
LogP5.94
Rot. Bonds4

About [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione (PubChem CID 162525288) has the molecular formula C28H40N2S and a molecular weight of 436.71 g/mol. Its IUPAC name is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione.

Molecular Properties

Compound Name[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione
PubChem CID162525288
Molecular FormulaC28H40N2S
Molecular Weight436.71 g/mol
Exact Mass436.29
IUPAC Name[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione
SMILESCC1(C)CN(C(=S)C23CC4CC(c5ccccc5)(CC(C2)C4CC2CC2)C3)CC[C@@H]1N
InChIInChI=1S/C28H40N2S/c1-26(2)18-30(11-10-24(26)29)25(31)28-15-20-13-27(17-28,22-6-4-3-5-7-22)14-21(16-28)23(20)12-19-8-9-19/h3-7,19-21,23-24H,8-18,29H2,1-2H3/t20?,21?,23?,24-,27?,28?/m0/s1
InChIKeyPDJVGODNNWFFNB-GEQDFUTGSA-N
XLogP5.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione with MolForge

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Related Compounds

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione
CID 171762435
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione
CID 166908949
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone
CID 162525540
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-1-adamantyl)methanone
CID 162526040
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone
CID 162525908
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione
CID 175628226
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[7-(chloromethyl)-3-methyl-5-phenyl-2-bicyclo[3.3.1]nonanyl]methanethione
CID 166985081
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[(6Z)-6-(cyclopropylmethylidene)-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl]methanethione
CID 166908406
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione
CID 162525813
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone
CID 162525834
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone
CID 175635779
6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide
CID 162525229

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione?
The IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione (CID 162525288) is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione.
What is the SMILES notation for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione?
The canonical SMILES for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione is CC1(C)CN(C(=S)C23CC4CC(c5ccccc5)(CC(C2)C4CC2CC2)C3)CC[C@@H]1N.
What is the InChIKey of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione?
The InChIKey is PDJVGODNNWFFNB-GEQDFUTGSA-N. The full InChI is InChI=1S/C28H40N2S/c1-26(2)18-30(11-10-24(26)29)25(31)28-15-20-13-27(17-28,22-6-4-3-5-7-22)14-21(16-28)23(20)12-19-8-9-19/h3-7,19-21,23-24H,8-18,29H2,1-2H3/t20?,21?,23?,24-,27?,28?/m0/s1.
What are the key properties of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione?
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione has a molecular weight of 436.71 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione is sourced from PubChem (CID 162525288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).