1-S-[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-S-[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate

C30H30N8O2S2 — CID 142295019

IUPAC1-S-[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-S-[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate
SMILES[H]/N=C(/CCCC/C(=N\[H])S/C(=N\[H])NC(=O)Cc1ccc2ncccc2c1)S/C(N)=N/C(=O)Cc1ccc2ncccc2c1
InChIInChI=1S/C30H30N8O2S2/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/h3-6,9-16,31-32H,1-2,7-8,17-18H2,(H2,33,37,39)(H2,34,38,40)/b31-25-,32-26+
InChIKeyPSPXITUOENAYFP-IEPGDLOPSA-N
MW598.76 g/mol
LogP5.44
Rot. Bonds9

About 1-S-[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-S-[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate

1-S-[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-S-[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate (PubChem CID 142295019) has the molecular formula C30H30N8O2S2 and a molecular weight of 598.76 g/mol. Its IUPAC name is 1-S-[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-S-[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate.

Molecular Properties

Compound Name1-S-[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-S-[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate
PubChem CID142295019
Molecular FormulaC30H30N8O2S2
Molecular Weight598.76 g/mol
Exact Mass598.19
IUPAC Name1-S-[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-S-[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate
SMILES[H]/N=C(/CCCC/C(=N\[H])S/C(=N\[H])NC(=O)Cc1ccc2ncccc2c1)S/C(N)=N/C(=O)Cc1ccc2ncccc2c1
InChIInChI=1S/C30H30N8O2S2/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/h3-6,9-16,31-32H,1-2,7-8,17-18H2,(H2,33,37,39)(H2,34,38,40)/b31-25-,32-26+
InChIKeyPSPXITUOENAYFP-IEPGDLOPSA-N
XLogP5.44
TPSA181.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.76
LogP ≤ 55.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

bis[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate
CID 154038457
[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-amino-6-[N'-[2-(3,4-dihydroquinolin-6-yl)acetyl]carbamimidoyl]sulfanylhexanimidothioate
CID 123992186
1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate
CID 144641183
quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate
CID 83083220
(Z)-N-(1-amino-2-quinolin-6-ylethylidene)-4-(3-formylphenyl)-4-iminobut-2-enimidamide;N-methylmethanamine
CID 143662692
(Z)-N-(1-amino-2-quinolin-6-ylethylidene)-4-(3,5-difluorophenyl)-4-iminobut-2-enimidamide
CID 143662439
methyl 4-quinolin-6-ylbutanoate
CID 116997352
ethyl 2-oxo-3-quinolin-6-ylpropanoate
CID 170993998
[N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate
CID 157312354
[N'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate
CID 123408611
5-chloro-N-quinolin-6-ylpentanamide
CID 55097309
N'-hydroxy-3-[methyl(quinolin-6-ylmethyl)amino]propanimidamide
CID 43209669

Frequently Asked Questions

What is the IUPAC name of 1-S-[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-S-[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate?
The IUPAC name of 1-S-[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-S-[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate (CID 142295019) is 1-S-[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-S-[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate.
What is the SMILES notation for 1-S-[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-S-[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate?
The canonical SMILES for 1-S-[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-S-[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate is [H]/N=C(/CCCC/C(=N\[H])S/C(=N\[H])NC(=O)Cc1ccc2ncccc2c1)S/C(N)=N/C(=O)Cc1ccc2ncccc2c1.
What is the InChIKey of 1-S-[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-S-[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate?
The InChIKey is PSPXITUOENAYFP-IEPGDLOPSA-N. The full InChI is InChI=1S/C30H30N8O2S2/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/h3-6,9-16,31-32H,1-2,7-8,17-18H2,(H2,33,37,39)(H2,34,38,40)/b31-25-,32-26+.
What are the key properties of 1-S-[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-S-[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate?
1-S-[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-S-[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate has a molecular weight of 598.76 g/mol, XLogP of 5.44, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S-[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-S-[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate is sourced from PubChem (CID 142295019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).