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

C20H26N4OS — CID 88704534

IUPACN-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]propanamide
SMILESCCC(=O)NC(=S)NC[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C20H26N4OS/c1-3-18(25)23-20(26)22-9-12-7-15-14-5-4-6-16-19(14)13(10-21-16)8-17(15)24(2)11-12/h4-6,10,12,15,17,21H,3,7-9,11H2,1-2H3,(H2,22,23,25,26)/t12-,15?,17+/m0/s1
InChIKeyRHAIURMONFOUQK-CZZJGDGRSA-N
MW370.52 g/mol
LogP2.53
Rot. Bonds3

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

N-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]propanamide (PubChem CID 88704534) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]propanamide
PubChem CID88704534
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC NameN-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]propanamide
SMILESCCC(=O)NC(=S)NC[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C20H26N4OS/c1-3-18(25)23-20(26)22-9-12-7-15-14-5-4-6-16-19(14)13(10-21-16)8-17(15)24(2)11-12/h4-6,10,12,15,17,21H,3,7-9,11H2,1-2H3,(H2,22,23,25,26)/t12-,15?,17+/m0/s1
InChIKeyRHAIURMONFOUQK-CZZJGDGRSA-N
XLogP2.53
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]propanamide?
The IUPAC name of N-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]propanamide (CID 88704534) is N-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]propanamide.
What is the SMILES notation for N-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]propanamide?
The canonical SMILES for N-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]propanamide is CCC(=O)NC(=S)NC[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of N-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]propanamide?
The InChIKey is RHAIURMONFOUQK-CZZJGDGRSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-3-18(25)23-20(26)22-9-12-7-15-14-5-4-6-16-19(14)13(10-21-16)8-17(15)24(2)11-12/h4-6,10,12,15,17,21H,3,7-9,11H2,1-2H3,(H2,22,23,25,26)/t12-,15?,17+/m0/s1.
What are the key properties of N-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]propanamide?
N-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]propanamide has a molecular weight of 370.52 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]propanamide is sourced from PubChem (CID 88704534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).