3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea

C20H27BrN4S — CID 57088044

IUPAC3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea
SMILESCCN(CC)C(=S)Nn1c(Br)c2c3c(cccc31)[C@H]1CCCN(C)[C@@H]1C2
InChIInChI=1S/C20H27BrN4S/c1-4-24(5-2)20(26)22-25-16-10-6-8-14-13-9-7-11-23(3)17(13)12-15(18(14)16)19(25)21/h6,8,10,13,17H,4-5,7,9,11-12H2,1-3H3,(H,22,26)/t13-,17-/m1/s1
InChIKeyIIKDXENJUVKDEH-CXAGYDPISA-N
MW435.44 g/mol
LogP4.31
Rot. Bonds3

About 3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea

3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea (PubChem CID 57088044) has the molecular formula C20H27BrN4S and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea.

Molecular Properties

Compound Name3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea
PubChem CID57088044
Molecular FormulaC20H27BrN4S
Molecular Weight435.44 g/mol
Exact Mass434.11
IUPAC Name3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea
SMILESCCN(CC)C(=S)Nn1c(Br)c2c3c(cccc31)[C@H]1CCCN(C)[C@@H]1C2
InChIInChI=1S/C20H27BrN4S/c1-4-24(5-2)20(26)22-25-16-10-6-8-14-13-9-7-11-23(3)17(13)12-15(18(14)16)19(25)21/h6,8,10,13,17H,4-5,7,9,11-12H2,1-3H3,(H,22,26)/t13-,17-/m1/s1
InChIKeyIIKDXENJUVKDEH-CXAGYDPISA-N
XLogP4.31
TPSA23.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea with MolForge

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Related Compounds

3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 56979836
3-[(6aR,10aR)-5,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57307435
3-[(6aR,10aR)-5,7-dipropyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57201760
3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57284103
3-[(6aR,10aR)-5-(2-hydroxypropan-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57147787
3-[(6aR,10aR)-5-bromo-2-chloro-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57211237
(6aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline
CID 67108392
3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57186554
3-[(6aR,10aR)-7-(cyclopropylmethyl)-5-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57145364
N-[(6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-methylpropanamide
CID 57257675
3-[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea
CID 88663835
3-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-dimethylurea
CID 57147810

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea?
The IUPAC name of 3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea (CID 57088044) is 3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea.
What is the SMILES notation for 3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea?
The canonical SMILES for 3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea is CCN(CC)C(=S)Nn1c(Br)c2c3c(cccc31)[C@H]1CCCN(C)[C@@H]1C2.
What is the InChIKey of 3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea?
The InChIKey is IIKDXENJUVKDEH-CXAGYDPISA-N. The full InChI is InChI=1S/C20H27BrN4S/c1-4-24(5-2)20(26)22-25-16-10-6-8-14-13-9-7-11-23(3)17(13)12-15(18(14)16)19(25)21/h6,8,10,13,17H,4-5,7,9,11-12H2,1-3H3,(H,22,26)/t13-,17-/m1/s1.
What are the key properties of 3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea?
3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea has a molecular weight of 435.44 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea is sourced from PubChem (CID 57088044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).