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;hydrochloride

C25H32ClN3O2S — CID 11363487

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;hydrochloride
SMILESCCNC(=S)N[C@@H]1CC[C@@]2(c3ccc4c(c3)OCO4)CCN(Cc3ccccc3)[C@H]2C1.Cl
InChIInChI=1S/C25H31N3O2S.ClH/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);1H/t20-,23+,25+;/m1./s1
InChIKeyVSZUNAUXXHMUPK-QXMJGDHLSA-N
MW474.07 g/mol
LogP4.39
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;hydrochloride

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;hydrochloride (PubChem CID 11363487) has the molecular formula C25H32ClN3O2S and a molecular weight of 474.07 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;hydrochloride.

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;hydrochloride
PubChem CID11363487
Molecular FormulaC25H32ClN3O2S
Molecular Weight474.07 g/mol
Exact Mass473.19
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;hydrochloride
SMILESCCNC(=S)N[C@@H]1CC[C@@]2(c3ccc4c(c3)OCO4)CCN(Cc3ccccc3)[C@H]2C1.Cl
InChIInChI=1S/C25H31N3O2S.ClH/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);1H/t20-,23+,25+;/m1./s1
InChIKeyVSZUNAUXXHMUPK-QXMJGDHLSA-N
XLogP4.39
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.07
LogP ≤ 54.39
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;hydrochloride?
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;hydrochloride (CID 11363487) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is CCNC(=S)N[C@@H]1CC[C@@]2(c3ccc4c(c3)OCO4)CCN(Cc3ccccc3)[C@H]2C1.Cl.
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;hydrochloride?
The InChIKey is VSZUNAUXXHMUPK-QXMJGDHLSA-N. The full InChI is InChI=1S/C25H31N3O2S.ClH/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);1H/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;hydrochloride?
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;hydrochloride has a molecular weight of 474.07 g/mol, XLogP of 4.39, 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;hydrochloride is sourced from PubChem (CID 11363487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).