O-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate

C16H21IN2OS — CID 167244401

IUPACO-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate
SMILESCC1C(I)CC=C2C[C@@H](OC(=S)n3ccnc3)CC[C@@]21C
InChIInChI=1S/C16H21IN2OS/c1-11-14(17)4-3-12-9-13(5-6-16(11,12)2)20-15(21)19-8-7-18-10-19/h3,7-8,10-11,13-14H,4-6,9H2,1-2H3/t11?,13-,14?,16+/m0/s1
InChIKeyUROBYIAZIWWXHG-XABSGNMRSA-N
MW416.33 g/mol
LogP4.36
Rot. Bonds1

About O-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate

O-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate (PubChem CID 167244401) has the molecular formula C16H21IN2OS and a molecular weight of 416.33 g/mol. Its IUPAC name is O-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate.

Molecular Properties

Compound NameO-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate
PubChem CID167244401
Molecular FormulaC16H21IN2OS
Molecular Weight416.33 g/mol
Exact Mass416.04
IUPAC NameO-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate
SMILESCC1C(I)CC=C2C[C@@H](OC(=S)n3ccnc3)CC[C@@]21C
InChIInChI=1S/C16H21IN2OS/c1-11-14(17)4-3-12-9-13(5-6-16(11,12)2)20-15(21)19-8-7-18-10-19/h3,7-8,10-11,13-14H,4-6,9H2,1-2H3/t11?,13-,14?,16+/m0/s1
InChIKeyUROBYIAZIWWXHG-XABSGNMRSA-N
XLogP4.36
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,4aR,6S)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbodithioate
CID 130177849
[(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
[(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
(4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate
CID 145057021
(4,4-dimethyl-3-propan-2-ylidenecyclohexyl) imidazole-1-carboxylate
CID 145057025
4-[[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]oxy]pyridine
CID 118900122
(17-acetyloxy-16-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 3536510
(16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 18431081
[(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 118498167
(17-acetyl-16-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 118498169
methyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
CID 102064488
(2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
CID 118313906

Frequently Asked Questions

What is the IUPAC name of O-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate?
The IUPAC name of O-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate (CID 167244401) is O-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate.
What is the SMILES notation for O-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate?
The canonical SMILES for O-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate is CC1C(I)CC=C2C[C@@H](OC(=S)n3ccnc3)CC[C@@]21C.
What is the InChIKey of O-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate?
The InChIKey is UROBYIAZIWWXHG-XABSGNMRSA-N. The full InChI is InChI=1S/C16H21IN2OS/c1-11-14(17)4-3-12-9-13(5-6-16(11,12)2)20-15(21)19-8-7-18-10-19/h3,7-8,10-11,13-14H,4-6,9H2,1-2H3/t11?,13-,14?,16+/m0/s1.
What are the key properties of O-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate?
O-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate has a molecular weight of 416.33 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate is sourced from PubChem (CID 167244401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).