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

C21H30N4S — CID 88663835

IUPAC3-[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea
SMILESCCN(CC)C(=S)N[C@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIInChI=1S/C21H30N4S/c1-5-25(6-2)21(26)22-15-11-17-16-8-7-9-18-20(16)14(12-23(18)3)10-19(17)24(4)13-15/h7-9,12,15,17,19H,5-6,10-11,13H2,1-4H3,(H,22,26)/t15-,17+,19+/m0/s1
InChIKeyJYYUEASEWCCTHN-KVSKMBFKSA-N
MW370.57 g/mol
LogP3.11
Rot. Bonds3

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

3-[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea (PubChem CID 88663835) has the molecular formula C21H30N4S and a molecular weight of 370.57 g/mol. Its IUPAC name is 3-[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea.

Molecular Properties

Compound Name3-[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea
PubChem CID88663835
Molecular FormulaC21H30N4S
Molecular Weight370.57 g/mol
Exact Mass370.22
IUPAC Name3-[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea
SMILESCCN(CC)C(=S)N[C@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIInChI=1S/C21H30N4S/c1-5-25(6-2)21(26)22-15-11-17-16-8-7-9-18-20(16)14(12-23(18)3)10-19(17)24(4)13-15/h7-9,12,15,17,19H,5-6,10-11,13H2,1-4H3,(H,22,26)/t15-,17+,19+/m0/s1
InChIKeyJYYUEASEWCCTHN-KVSKMBFKSA-N
XLogP3.11
TPSA23.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.57
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea?
The IUPAC name of 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) is 3-[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea.
What is the SMILES notation for 3-[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea?
The canonical SMILES for 3-[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea is CCN(CC)C(=S)N[C@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.
What is the InChIKey of 3-[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea?
The InChIKey is JYYUEASEWCCTHN-KVSKMBFKSA-N. The full InChI is InChI=1S/C21H30N4S/c1-5-25(6-2)21(26)22-15-11-17-16-8-7-9-18-20(16)14(12-23(18)3)10-19(17)24(4)13-15/h7-9,12,15,17,19H,5-6,10-11,13H2,1-4H3,(H,22,26)/t15-,17+,19+/m0/s1.
What are the key properties of 3-[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea?
3-[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea has a molecular weight of 370.57 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea is sourced from PubChem (CID 88663835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).