(3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione

C13H16N2S — CID 39358818

IUPAC(3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione
SMILESS=C1N[C@H]2CCCC[C@@H]2N1c1ccccc1
InChIInChI=1S/C13H16N2S/c16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,14,16)/t11-,12-/m0/s1
InChIKeyQIBGWVVWAZKSID-RYUDHWBXSA-N
MW232.35 g/mol
LogP2.69
Rot. Bonds1

About (3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione

(3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione (PubChem CID 39358818) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is (3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name(3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione
PubChem CID39358818
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name(3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione
SMILESS=C1N[C@H]2CCCC[C@@H]2N1c1ccccc1
InChIInChI=1S/C13H16N2S/c16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,14,16)/t11-,12-/m0/s1
InChIKeyQIBGWVVWAZKSID-RYUDHWBXSA-N
XLogP2.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022703
(3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione
CID 11831342
(3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 99977377
6-hydroxy-4-methyl-1-phenyl-1,3-diazinane-2-thione
CID 5342030
3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 141369312
3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 141369304
(3aR,6aS)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022688
(3aS,7aS)-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione
CID 6948401
5,7,12,14-tetraphenyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,12a,13,13a,14a-octadecahydroquinoxalino[2,3-b]phenazine
CID 173381467
2-cyclohexyl-1-phenyl-1,2,4-triazolidine-3-thione
CID 87485377
(5S,9S)-6,8-diphenyl-6,8-diazatricyclo[7.3.0.01,5]dodecane-7-thione
CID 102358261
(4aS,8aS)-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 91738144

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione?
The IUPAC name of (3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione (CID 39358818) is (3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione.
What is the SMILES notation for (3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione?
The canonical SMILES for (3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione is S=C1N[C@H]2CCCC[C@@H]2N1c1ccccc1.
What is the InChIKey of (3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione?
The InChIKey is QIBGWVVWAZKSID-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H16N2S/c16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,14,16)/t11-,12-/m0/s1.
What are the key properties of (3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione?
(3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione has a molecular weight of 232.35 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione is sourced from PubChem (CID 39358818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).