1-S-[N'-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] 6-S-[N-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate

C30H32N10O2S2 — CID 140634546

IUPAC1-S-[N'-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] 6-S-[N-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate
SMILES[H]/N=C(/CCCC/C(=N\[H])S/C(=N\[H])NC(=O)Cc1cccc(-n2ccnc2)c1)S/C(N)=N/C(=O)Cc1cccc(-n2ccnc2)c1
InChIInChI=1S/C30H32N10O2S2/c31-25(43-29(33)37-27(41)17-21-5-3-7-23(15-21)39-13-11-35-19-39)9-1-2-10-26(32)44-30(34)38-28(42)18-22-6-4-8-24(16-22)40-14-12-36-20-40/h3-8,11-16,19-20,31-32H,1-2,9-10,17-18H2,(H2,33,37,41)(H2,34,38,42)/b31-25-,32-26+
InChIKeyRKXVKIAVZMNGJO-IEPGDLOPSA-N
MW628.79 g/mol
LogP4.72
Rot. Bonds11

About 1-S-[N'-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] 6-S-[N-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate

1-S-[N'-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] 6-S-[N-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate (PubChem CID 140634546) has the molecular formula C30H32N10O2S2 and a molecular weight of 628.79 g/mol. Its IUPAC name is 1-S-[N'-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] 6-S-[N-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate.

Molecular Properties

Compound Name1-S-[N'-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] 6-S-[N-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate
PubChem CID140634546
Molecular FormulaC30H32N10O2S2
Molecular Weight628.79 g/mol
Exact Mass628.22
IUPAC Name1-S-[N'-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] 6-S-[N-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate
SMILES[H]/N=C(/CCCC/C(=N\[H])S/C(=N\[H])NC(=O)Cc1cccc(-n2ccnc2)c1)S/C(N)=N/C(=O)Cc1cccc(-n2ccnc2)c1
InChIInChI=1S/C30H32N10O2S2/c31-25(43-29(33)37-27(41)17-21-5-3-7-23(15-21)39-13-11-35-19-39)9-1-2-10-26(32)44-30(34)38-28(42)18-22-6-4-8-24(16-22)40-14-12-36-20-40/h3-8,11-16,19-20,31-32H,1-2,9-10,17-18H2,(H2,33,37,41)(H2,34,38,42)/b31-25-,32-26+
InChIKeyRKXVKIAVZMNGJO-IEPGDLOPSA-N
XLogP4.72
TPSA191.74 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.79
LogP ≤ 54.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-(3-imidazol-1-ylphenyl)propan-2-one
CID 82607597
1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate
CID 144641183
5-chloro-N-(3-imidazol-1-ylphenyl)pentanamide
CID 43697127
2-(3-imidazol-1-ylphenyl)-1-thiophen-2-ylethanone;hydrobromide
CID 173193953
[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
3-(ethylamino)-N-(3-imidazol-1-ylphenyl)propanamide
CID 55121130
3-imidazol-1-yl-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 154748801
[N'-[2-[3-(2-hydroxyethoxy)phenyl]acetyl]carbamimidoyl] 3-[3-amino-3-[amino-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]methyl]sulfanylpropyl]sulfanylpropanimidothioate
CID 145164860
[N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate
CID 157312354
1-[3-(bromomethyl)phenyl]imidazole;hydrobromide
CID 72710327
N-[(3-imidazol-1-ylphenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 71984187
N-(3-imidazol-1-ylphenyl)-2-methoxyacetamide
CID 47215494

Frequently Asked Questions

What is the IUPAC name of 1-S-[N'-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] 6-S-[N-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate?
The IUPAC name of 1-S-[N'-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] 6-S-[N-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate (CID 140634546) is 1-S-[N'-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] 6-S-[N-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate.
What is the SMILES notation for 1-S-[N'-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] 6-S-[N-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate?
The canonical SMILES for 1-S-[N'-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] 6-S-[N-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate is [H]/N=C(/CCCC/C(=N\[H])S/C(=N\[H])NC(=O)Cc1cccc(-n2ccnc2)c1)S/C(N)=N/C(=O)Cc1cccc(-n2ccnc2)c1.
What is the InChIKey of 1-S-[N'-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] 6-S-[N-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate?
The InChIKey is RKXVKIAVZMNGJO-IEPGDLOPSA-N. The full InChI is InChI=1S/C30H32N10O2S2/c31-25(43-29(33)37-27(41)17-21-5-3-7-23(15-21)39-13-11-35-19-39)9-1-2-10-26(32)44-30(34)38-28(42)18-22-6-4-8-24(16-22)40-14-12-36-20-40/h3-8,11-16,19-20,31-32H,1-2,9-10,17-18H2,(H2,33,37,41)(H2,34,38,42)/b31-25-,32-26+.
What are the key properties of 1-S-[N'-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] 6-S-[N-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate?
1-S-[N'-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] 6-S-[N-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate has a molecular weight of 628.79 g/mol, XLogP of 4.72, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S-[N'-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] 6-S-[N-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate is sourced from PubChem (CID 140634546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).