(4aS,8aR)-1-N,2-N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1,2-dicarbothioamide

C26H36N4OS2 — CID 57059342

IUPAC(4aS,8aR)-1-N,2-N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1,2-dicarbothioamide
SMILESCCNC(=S)c1c(C)c2c(n1C(=S)NCC)C[C@]1(c3cccc(O)c3)CCN(CC)C[C@H]1C2
InChIInChI=1S/C26H36N4OS2/c1-5-27-24(32)23-17(4)21-14-19-16-29(7-3)12-11-26(19,18-9-8-10-20(31)13-18)15-22(21)30(23)25(33)28-6-2/h8-10,13,19,31H,5-7,11-12,14-16H2,1-4H3,(H,27,32)(H,28,33)/t19-,26+/m1/s1
InChIKeyMJPFHHGIZMVHBF-BCHFMIIMSA-N
MW484.74 g/mol
LogP3.91
Rot. Bonds5

About (4aS,8aR)-1-N,2-N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1,2-dicarbothioamide

(4aS,8aR)-1-N,2-N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1,2-dicarbothioamide (PubChem CID 57059342) has the molecular formula C26H36N4OS2 and a molecular weight of 484.74 g/mol. Its IUPAC name is (4aS,8aR)-1-N,2-N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1,2-dicarbothioamide.

Molecular Properties

Compound Name(4aS,8aR)-1-N,2-N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1,2-dicarbothioamide
PubChem CID57059342
Molecular FormulaC26H36N4OS2
Molecular Weight484.74 g/mol
Exact Mass484.23
IUPAC Name(4aS,8aR)-1-N,2-N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1,2-dicarbothioamide
SMILESCCNC(=S)c1c(C)c2c(n1C(=S)NCC)C[C@]1(c3cccc(O)c3)CCN(CC)C[C@H]1C2
InChIInChI=1S/C26H36N4OS2/c1-5-27-24(32)23-17(4)21-14-19-16-29(7-3)12-11-26(19,18-9-8-10-20(31)13-18)15-22(21)30(23)25(33)28-6-2/h8-10,13,19,31H,5-7,11-12,14-16H2,1-4H3,(H,27,32)(H,28,33)/t19-,26+/m1/s1
InChIKeyMJPFHHGIZMVHBF-BCHFMIIMSA-N
XLogP3.91
TPSA52.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.74
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (4aS,8aR)-1-N,2-N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1,2-dicarbothioamide?
The IUPAC name of (4aS,8aR)-1-N,2-N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1,2-dicarbothioamide (CID 57059342) is (4aS,8aR)-1-N,2-N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1,2-dicarbothioamide.
What is the SMILES notation for (4aS,8aR)-1-N,2-N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1,2-dicarbothioamide?
The canonical SMILES for (4aS,8aR)-1-N,2-N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1,2-dicarbothioamide is CCNC(=S)c1c(C)c2c(n1C(=S)NCC)C[C@]1(c3cccc(O)c3)CCN(CC)C[C@H]1C2.
What is the InChIKey of (4aS,8aR)-1-N,2-N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1,2-dicarbothioamide?
The InChIKey is MJPFHHGIZMVHBF-BCHFMIIMSA-N. The full InChI is InChI=1S/C26H36N4OS2/c1-5-27-24(32)23-17(4)21-14-19-16-29(7-3)12-11-26(19,18-9-8-10-20(31)13-18)15-22(21)30(23)25(33)28-6-2/h8-10,13,19,31H,5-7,11-12,14-16H2,1-4H3,(H,27,32)(H,28,33)/t19-,26+/m1/s1.
What are the key properties of (4aS,8aR)-1-N,2-N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1,2-dicarbothioamide?
(4aS,8aR)-1-N,2-N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1,2-dicarbothioamide has a molecular weight of 484.74 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-N,2-N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1,2-dicarbothioamide is sourced from PubChem (CID 57059342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).