1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate

C30H32N8O2S2 — CID 144641183

IUPAC1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate
SMILES[H]/N=C(/CCCC/C(=N\[H])S/C(=N\[H])NC(=O)Cc1cccc2ncccc12)S/C(N)=N\C(O)Cc1cccc2ncccc12
InChIInChI=1S/C30H32N8O2S2/c31-25(41-29(33)37-27(39)17-19-7-3-11-23-21(19)9-5-15-35-23)13-1-2-14-26(32)42-30(34)38-28(40)18-20-8-4-12-24-22(20)10-6-16-36-24/h3-12,15-16,27,31-32,39H,1-2,13-14,17-18H2,(H2,33,37)(H2,34,38,40)/b31-25-,32-26+
InChIKeyOCPKKUZMFPQNAP-IEPGDLOPSA-N
MW600.77 g/mol
LogP5.23
Rot. Bonds10

About 1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate

1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate (PubChem CID 144641183) has the molecular formula C30H32N8O2S2 and a molecular weight of 600.77 g/mol. Its IUPAC name is 1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate.

Molecular Properties

Compound Name1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate
PubChem CID144641183
Molecular FormulaC30H32N8O2S2
Molecular Weight600.77 g/mol
Exact Mass600.21
IUPAC Name1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate
SMILES[H]/N=C(/CCCC/C(=N\[H])S/C(=N\[H])NC(=O)Cc1cccc2ncccc12)S/C(N)=N\C(O)Cc1cccc2ncccc12
InChIInChI=1S/C30H32N8O2S2/c31-25(41-29(33)37-27(39)17-19-7-3-11-23-21(19)9-5-15-35-23)13-1-2-14-26(32)42-30(34)38-28(40)18-20-8-4-12-24-22(20)10-6-16-36-24/h3-12,15-16,27,31-32,39H,1-2,13-14,17-18H2,(H2,33,37)(H2,34,38,40)/b31-25-,32-26+
InChIKeyOCPKKUZMFPQNAP-IEPGDLOPSA-N
XLogP5.23
TPSA185.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 55.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

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
6-S-[N-[2-(1H-indazol-4-yl)acetyl]carbamimidoyl] 1-S-[4-(1H-indazol-4-yl)-3-oxobutanimidoyl] hexanediimidothioate
CID 140857062
1-S-carbamimidoyl 6-S-[N'-[1-hydroxy-2-(3-pyrazol-1-ylphenyl)ethyl]carbamimidoyl] hexanediimidothioate
CID 123255713
2-amino-5-quinolin-5-ylpentanamide
CID 174575975
2-(quinolin-5-ylsulfonylamino)propanimidamide
CID 104774334
2-quinolin-5-yl-N-[2-[2-(2H-tetrazol-5-yl)propylsulfanyl]phenyl]acetamide
CID 167876684
3-quinolin-5-ylpropanoic acid
CID 81224223
[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
4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid
CID 170256566
(2S)-N-ethyl-2-(quinolin-5-ylsulfonylamino)propanamide
CID 94812620
[N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate
CID 157312354

Frequently Asked Questions

What is the IUPAC name of 1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate?
The IUPAC name of 1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate (CID 144641183) is 1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate.
What is the SMILES notation for 1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate?
The canonical SMILES for 1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate is [H]/N=C(/CCCC/C(=N\[H])S/C(=N\[H])NC(=O)Cc1cccc2ncccc12)S/C(N)=N\C(O)Cc1cccc2ncccc12.
What is the InChIKey of 1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate?
The InChIKey is OCPKKUZMFPQNAP-IEPGDLOPSA-N. The full InChI is InChI=1S/C30H32N8O2S2/c31-25(41-29(33)37-27(39)17-19-7-3-11-23-21(19)9-5-15-35-23)13-1-2-14-26(32)42-30(34)38-28(40)18-20-8-4-12-24-22(20)10-6-16-36-24/h3-12,15-16,27,31-32,39H,1-2,13-14,17-18H2,(H2,33,37)(H2,34,38,40)/b31-25-,32-26+.
What are the key properties of 1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate?
1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate has a molecular weight of 600.77 g/mol, XLogP of 5.23, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate is sourced from PubChem (CID 144641183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).