1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea

C25H31N3O2S — CID 11363488

IUPAC1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea
SMILESCCNC(=S)N[C@@H]1CC[C@@]2(c3ccc4c(c3)OCO4)CCN(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C25H31N3O2S/c1-2-26-24(31)27-20-10-11-25(19-8-9-21-22(14-19)30-17-29-21)12-13-28(23(25)15-20)16-18-6-4-3-5-7-18/h3-9,14,20,23H,2,10-13,15-17H2,1H3,(H2,26,27,31)/t20-,23+,25+/m1/s1
InChIKeyZYVLLLIZPLLPOM-PBXXJUDPSA-N
MW437.61 g/mol
LogP3.96
Rot. Bonds5

About 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea

1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea (PubChem CID 11363488) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea
PubChem CID11363488
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea
SMILESCCNC(=S)N[C@@H]1CC[C@@]2(c3ccc4c(c3)OCO4)CCN(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C25H31N3O2S/c1-2-26-24(31)27-20-10-11-25(19-8-9-21-22(14-19)30-17-29-21)12-13-28(23(25)15-20)16-18-6-4-3-5-7-18/h3-9,14,20,23H,2,10-13,15-17H2,1H3,(H2,26,27,31)/t20-,23+,25+/m1/s1
InChIKeyZYVLLLIZPLLPOM-PBXXJUDPSA-N
XLogP3.96
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea?
The IUPAC name of 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea (CID 11363488) is 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea?
The canonical SMILES for 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea is CCNC(=S)N[C@@H]1CC[C@@]2(c3ccc4c(c3)OCO4)CCN(Cc3ccccc3)[C@H]2C1.
What is the InChIKey of 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea?
The InChIKey is ZYVLLLIZPLLPOM-PBXXJUDPSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-2-26-24(31)27-20-10-11-25(19-8-9-21-22(14-19)30-17-29-21)12-13-28(23(25)15-20)16-18-6-4-3-5-7-18/h3-9,14,20,23H,2,10-13,15-17H2,1H3,(H2,26,27,31)/t20-,23+,25+/m1/s1.
What are the key properties of 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea?
1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea has a molecular weight of 437.61 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea is sourced from PubChem (CID 11363488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).