[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-amino-6-[N'-[2-(3,4-dihydroquinolin-6-yl)acetyl]carbamimidoyl]sulfanylhexanimidothioate

C30H34N8O2S2 — CID 123992186

IUPAC[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-amino-6-[N'-[2-(3,4-dihydroquinolin-6-yl)acetyl]carbamimidoyl]sulfanylhexanimidothioate
SMILES[H]/N=C(/CCCCC(N)S/C(N)=N/C(=O)Cc1ccc2c(c1)CCC=N2)S/C(N)=N/C(=O)Cc1ccc2ncccc2c1
InChIInChI=1S/C30H34N8O2S2/c31-25(41-29(33)37-27(39)17-19-9-11-23-21(15-19)5-3-13-35-23)7-1-2-8-26(32)42-30(34)38-28(40)18-20-10-12-24-22(16-20)6-4-14-36-24/h3,5,9-16,26,31H,1-2,4,6-8,17-18,32H2,(H2,33,37,39)(H2,34,38,40)/b31-25-
InChIKeyUEFBNNJGHDBFTM-GDWJVWIDSA-N
MW602.79 g/mol
LogP4.64
Rot. Bonds10

About [N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-amino-6-[N'-[2-(3,4-dihydroquinolin-6-yl)acetyl]carbamimidoyl]sulfanylhexanimidothioate

[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-amino-6-[N'-[2-(3,4-dihydroquinolin-6-yl)acetyl]carbamimidoyl]sulfanylhexanimidothioate (PubChem CID 123992186) has the molecular formula C30H34N8O2S2 and a molecular weight of 602.79 g/mol. Its IUPAC name is [N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-amino-6-[N'-[2-(3,4-dihydroquinolin-6-yl)acetyl]carbamimidoyl]sulfanylhexanimidothioate.

Molecular Properties

Compound Name[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-amino-6-[N'-[2-(3,4-dihydroquinolin-6-yl)acetyl]carbamimidoyl]sulfanylhexanimidothioate
PubChem CID123992186
Molecular FormulaC30H34N8O2S2
Molecular Weight602.79 g/mol
Exact Mass602.22
IUPAC Name[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-amino-6-[N'-[2-(3,4-dihydroquinolin-6-yl)acetyl]carbamimidoyl]sulfanylhexanimidothioate
SMILES[H]/N=C(/CCCCC(N)S/C(N)=N/C(=O)Cc1ccc2c(c1)CCC=N2)S/C(N)=N/C(=O)Cc1ccc2ncccc2c1
InChIInChI=1S/C30H34N8O2S2/c31-25(41-29(33)37-27(39)17-19-9-11-23-21(15-19)5-3-13-35-23)7-1-2-8-26(32)42-30(34)38-28(40)18-20-10-12-24-22(16-20)6-4-14-36-24/h3,5,9-16,26,31H,1-2,4,6-8,17-18,32H2,(H2,33,37,39)(H2,34,38,40)/b31-25-
InChIKeyUEFBNNJGHDBFTM-GDWJVWIDSA-N
XLogP4.64
TPSA186.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.79
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-amino-6-[N'-[2-(3,4-dihydroquinolin-6-yl)acetyl]carbamimidoyl]sulfanylhexanimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-S-[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-S-[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate
CID 142295019
bis[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate
CID 154038457
quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate
CID 83083220
1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate
CID 144641183
6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl 2-quinolin-6-ylacetate
CID 166262632
(Z)-N-(1-amino-2-quinolin-6-ylethylidene)-4-(3,5-difluorophenyl)-4-iminobut-2-enimidamide
CID 143662439
(Z)-N-(1-amino-2-quinolin-6-ylethylidene)-4-(3-formylphenyl)-4-iminobut-2-enimidamide;N-methylmethanamine
CID 143662692
ethyl 2-oxo-3-quinolin-6-ylpropanoate
CID 170993998
N'-hydroxy-3-[methyl(quinolin-6-ylmethyl)amino]propanimidamide
CID 43209669
5-amino-1-quinolin-6-ylpentan-1-one
CID 116572003
1-[3-(3-chlorophenyl)azetidin-1-yl]-2-quinolin-6-ylethanone
CID 167832627
4-amino-4-quinolin-6-ylbutanoic acid
CID 84693454

Frequently Asked Questions

What is the IUPAC name of [N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-amino-6-[N'-[2-(3,4-dihydroquinolin-6-yl)acetyl]carbamimidoyl]sulfanylhexanimidothioate?
The IUPAC name of [N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-amino-6-[N'-[2-(3,4-dihydroquinolin-6-yl)acetyl]carbamimidoyl]sulfanylhexanimidothioate (CID 123992186) is [N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-amino-6-[N'-[2-(3,4-dihydroquinolin-6-yl)acetyl]carbamimidoyl]sulfanylhexanimidothioate.
What is the SMILES notation for [N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-amino-6-[N'-[2-(3,4-dihydroquinolin-6-yl)acetyl]carbamimidoyl]sulfanylhexanimidothioate?
The canonical SMILES for [N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-amino-6-[N'-[2-(3,4-dihydroquinolin-6-yl)acetyl]carbamimidoyl]sulfanylhexanimidothioate is [H]/N=C(/CCCCC(N)S/C(N)=N/C(=O)Cc1ccc2c(c1)CCC=N2)S/C(N)=N/C(=O)Cc1ccc2ncccc2c1.
What is the InChIKey of [N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-amino-6-[N'-[2-(3,4-dihydroquinolin-6-yl)acetyl]carbamimidoyl]sulfanylhexanimidothioate?
The InChIKey is UEFBNNJGHDBFTM-GDWJVWIDSA-N. The full InChI is InChI=1S/C30H34N8O2S2/c31-25(41-29(33)37-27(39)17-19-9-11-23-21(15-19)5-3-13-35-23)7-1-2-8-26(32)42-30(34)38-28(40)18-20-10-12-24-22(16-20)6-4-14-36-24/h3,5,9-16,26,31H,1-2,4,6-8,17-18,32H2,(H2,33,37,39)(H2,34,38,40)/b31-25-.
What are the key properties of [N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-amino-6-[N'-[2-(3,4-dihydroquinolin-6-yl)acetyl]carbamimidoyl]sulfanylhexanimidothioate?
[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-amino-6-[N'-[2-(3,4-dihydroquinolin-6-yl)acetyl]carbamimidoyl]sulfanylhexanimidothioate has a molecular weight of 602.79 g/mol, XLogP of 4.64, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-amino-6-[N'-[2-(3,4-dihydroquinolin-6-yl)acetyl]carbamimidoyl]sulfanylhexanimidothioate is sourced from PubChem (CID 123992186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).