[(2S,4aR,6S)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbodithioate

C17H24N2S2 — CID 130177849

IUPAC[(2S,4aR,6S)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbodithioate
SMILESCC1[C@@H](C)CC=C2C[C@@H](SC(=S)n3ccnc3)CC[C@@]21C
InChIInChI=1S/C17H24N2S2/c1-12-4-5-14-10-15(6-7-17(14,3)13(12)2)21-16(20)19-9-8-18-11-19/h5,8-9,11-13,15H,4,6-7,10H2,1-3H3/t12-,13?,15-,17+/m0/s1
InChIKeyFYVQERGJVFQYLJ-WBOISGGTSA-N
MW320.53 g/mol
LogP4.91
Rot. Bonds1

About [(2S,4aR,6S)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbodithioate

[(2S,4aR,6S)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbodithioate (PubChem CID 130177849) has the molecular formula C17H24N2S2 and a molecular weight of 320.53 g/mol. Its IUPAC name is [(2S,4aR,6S)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbodithioate.

Molecular Properties

Compound Name[(2S,4aR,6S)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbodithioate
PubChem CID130177849
Molecular FormulaC17H24N2S2
Molecular Weight320.53 g/mol
Exact Mass320.14
IUPAC Name[(2S,4aR,6S)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbodithioate
SMILESCC1[C@@H](C)CC=C2C[C@@H](SC(=S)n3ccnc3)CC[C@@]21C
InChIInChI=1S/C17H24N2S2/c1-12-4-5-14-10-15(6-7-17(14,3)13(12)2)21-16(20)19-9-8-18-11-19/h5,8-9,11-13,15H,4,6-7,10H2,1-3H3/t12-,13?,15-,17+/m0/s1
InChIKeyFYVQERGJVFQYLJ-WBOISGGTSA-N
XLogP4.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.53
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate
CID 167244401
(2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
CID 118313906
N-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
CID 118900112
4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine
CID 118900122
potassium imidazole-1-carbodithioate
CID 102210808
imidazol-1-yl-(2,2,6,6-tetramethylpiperidin-1-yl)methanone
CID 175064387
(1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate
CID 18779586
[(3S,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate
CID 160943787
1-(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)imidazole
CID 171538688
17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 77405377
(4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate
CID 145057021
[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate
CID 71733625

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,6S)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbodithioate?
The IUPAC name of [(2S,4aR,6S)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbodithioate (CID 130177849) is [(2S,4aR,6S)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbodithioate.
What is the SMILES notation for [(2S,4aR,6S)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbodithioate?
The canonical SMILES for [(2S,4aR,6S)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbodithioate is CC1[C@@H](C)CC=C2C[C@@H](SC(=S)n3ccnc3)CC[C@@]21C.
What is the InChIKey of [(2S,4aR,6S)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbodithioate?
The InChIKey is FYVQERGJVFQYLJ-WBOISGGTSA-N. The full InChI is InChI=1S/C17H24N2S2/c1-12-4-5-14-10-15(6-7-17(14,3)13(12)2)21-16(20)19-9-8-18-11-19/h5,8-9,11-13,15H,4,6-7,10H2,1-3H3/t12-,13?,15-,17+/m0/s1.
What are the key properties of [(2S,4aR,6S)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbodithioate?
[(2S,4aR,6S)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbodithioate has a molecular weight of 320.53 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,6S)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbodithioate is sourced from PubChem (CID 130177849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).