N-[(6aR,9S,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanethioamide

C19H25N3S — CID 15069954

IUPACN-[(6aR,9S,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanethioamide
SMILESCCCN1C[C@@H](NC=S)C[C@@H]2c3cccc4[nH]c(C)c(c34)C[C@H]21
InChIInChI=1S/C19H25N3S/c1-3-7-22-10-13(20-11-23)8-16-14-5-4-6-17-19(14)15(9-18(16)22)12(2)21-17/h4-6,11,13,16,18,21H,3,7-10H2,1-2H3,(H,20,23)/t13-,16+,18+/m0/s1
InChIKeyQVXGGLZYKCDJEZ-FDQGKXFDSA-N
MW327.50 g/mol
LogP3.52
Rot. Bonds4

About N-[(6aR,9S,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanethioamide

N-[(6aR,9S,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanethioamide (PubChem CID 15069954) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is N-[(6aR,9S,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanethioamide.

Molecular Properties

Compound NameN-[(6aR,9S,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanethioamide
PubChem CID15069954
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC NameN-[(6aR,9S,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanethioamide
SMILESCCCN1C[C@@H](NC=S)C[C@@H]2c3cccc4[nH]c(C)c(c34)C[C@H]21
InChIInChI=1S/C19H25N3S/c1-3-7-22-10-13(20-11-23)8-16-14-5-4-6-17-19(14)15(9-18(16)22)12(2)21-17/h4-6,11,13,16,18,21H,3,7-10H2,1-2H3,(H,20,23)/t13-,16+,18+/m0/s1
InChIKeyQVXGGLZYKCDJEZ-FDQGKXFDSA-N
XLogP3.52
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(6aR,9S,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanethioamide with MolForge

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Related Compounds

3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 70049808
N-[(6aR,9S,10aR)-2-bromo-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]formamide
CID 15096690
(6aR,9R)-9-(methoxymethyl)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 18652439
methyl (6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 57142187
N-[(6aR,9R,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 15096714
N-[(6aR,9R,10aR)-2-bromo-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 15096711
(6aR,9S,10aR)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-amine
CID 14277600
methyl (6aR,9S)-7-ethyl-5-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 57121188
N-(5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-2-ethyl-2-methylbutanamide
CID 14369085
3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 14723166
methyl (6aR,9R,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 67885467
[(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol
CID 67885650

Frequently Asked Questions

What is the IUPAC name of N-[(6aR,9S,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanethioamide?
The IUPAC name of N-[(6aR,9S,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanethioamide (CID 15069954) is N-[(6aR,9S,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanethioamide.
What is the SMILES notation for N-[(6aR,9S,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanethioamide?
The canonical SMILES for N-[(6aR,9S,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanethioamide is CCCN1C[C@@H](NC=S)C[C@@H]2c3cccc4[nH]c(C)c(c34)C[C@H]21.
What is the InChIKey of N-[(6aR,9S,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanethioamide?
The InChIKey is QVXGGLZYKCDJEZ-FDQGKXFDSA-N. The full InChI is InChI=1S/C19H25N3S/c1-3-7-22-10-13(20-11-23)8-16-14-5-4-6-17-19(14)15(9-18(16)22)12(2)21-17/h4-6,11,13,16,18,21H,3,7-10H2,1-2H3,(H,20,23)/t13-,16+,18+/m0/s1.
What are the key properties of N-[(6aR,9S,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanethioamide?
N-[(6aR,9S,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanethioamide has a molecular weight of 327.50 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR,9S,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanethioamide is sourced from PubChem (CID 15069954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).