(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-6-thione

C32H30N2O2S — CID 102457931

IUPAC(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-6-thione
SMILESCC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)NC(=S)NC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30N2O2S/c1-30(2)35-27-28(36-30)32(25-19-11-5-12-20-25,26-21-13-6-14-22-26)34-29(37)33-31(27,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-28H,1-2H3,(H2,33,34,37)/t27-,28-/m1/s1
InChIKeyPXAQMZMJKVXFIM-VSGBNLITSA-N
MW506.67 g/mol
LogP5.87
Rot. Bonds4

About (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-6-thione

(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-6-thione (PubChem CID 102457931) has the molecular formula C32H30N2O2S and a molecular weight of 506.67 g/mol. Its IUPAC name is (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-6-thione.

Molecular Properties

Compound Name(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-6-thione
PubChem CID102457931
Molecular FormulaC32H30N2O2S
Molecular Weight506.67 g/mol
Exact Mass506.20
IUPAC Name(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-6-thione
SMILESCC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)NC(=S)NC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30N2O2S/c1-30(2)35-27-28(36-30)32(25-19-11-5-12-20-25,26-21-13-6-14-22-26)34-29(37)33-31(27,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-28H,1-2H3,(H2,33,34,37)/t27-,28-/m1/s1
InChIKeyPXAQMZMJKVXFIM-VSGBNLITSA-N
XLogP5.87
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-6-thione?
The IUPAC name of (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-6-thione (CID 102457931) is (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-6-thione.
What is the SMILES notation for (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-6-thione?
The canonical SMILES for (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-6-thione is CC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)NC(=S)NC2(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-6-thione?
The InChIKey is PXAQMZMJKVXFIM-VSGBNLITSA-N. The full InChI is InChI=1S/C32H30N2O2S/c1-30(2)35-27-28(36-30)32(25-19-11-5-12-20-25,26-21-13-6-14-22-26)34-29(37)33-31(27,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-28H,1-2H3,(H2,33,34,37)/t27-,28-/m1/s1.
What are the key properties of (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-6-thione?
(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-6-thione has a molecular weight of 506.67 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-6-thione is sourced from PubChem (CID 102457931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).