6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate

C25H27Cl2N5O2S2 — CID 148537076

IUPAC6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate
SMILES[H]/N=C(/CCCC/C(=N\[H])S/C(=N\[H])NC(=O)Cc1ccccc1Cl)S/C(CC(=O)Cc1ccccc1Cl)=N/[H]
InChIInChI=1S/C25H27Cl2N5O2S2/c26-19-9-3-1-7-16(19)13-18(33)15-23(30)35-21(28)11-5-6-12-22(29)36-25(31)32-24(34)14-17-8-2-4-10-20(17)27/h1-4,7-10,28-30H,5-6,11-15H2,(H2,31,32,34)/b28-21-,29-22+,30-23+
InChIKeyMRKZQLQCPZTAHN-PNFWQNDHSA-N
MW564.56 g/mol
LogP6.75
Rot. Bonds11

About 6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate

6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate (PubChem CID 148537076) has the molecular formula C25H27Cl2N5O2S2 and a molecular weight of 564.56 g/mol. Its IUPAC name is 6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate.

Molecular Properties

Compound Name6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate
PubChem CID148537076
Molecular FormulaC25H27Cl2N5O2S2
Molecular Weight564.56 g/mol
Exact Mass563.10
IUPAC Name6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate
SMILES[H]/N=C(/CCCC/C(=N\[H])S/C(=N\[H])NC(=O)Cc1ccccc1Cl)S/C(CC(=O)Cc1ccccc1Cl)=N/[H]
InChIInChI=1S/C25H27Cl2N5O2S2/c26-19-9-3-1-7-16(19)13-18(33)15-23(30)35-21(28)11-5-6-12-22(29)36-25(31)32-24(34)14-17-8-2-4-10-20(17)27/h1-4,7-10,28-30H,5-6,11-15H2,(H2,31,32,34)/b28-21-,29-22+,30-23+
InChIKeyMRKZQLQCPZTAHN-PNFWQNDHSA-N
XLogP6.75
TPSA141.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 56.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}

Analyze 6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate 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

bis[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate
CID 154038457
3-[3-[N-[2-(2-chlorophenyl)propanoyl]carbamimidoyl]sulfanyl-3-iminopropyl]sulfanylpropanimidoyl 4-(2-chlorophenyl)-3-oxopentanimidothioate
CID 146730949
6-amino-1-(2-chlorophenyl)hexan-2-one
CID 116572051
1-(2-chlorophenyl)decan-2-one
CID 63409482
5-(2-chlorophenyl)-4-oxopentanoic acid
CID 66338254
1-(2-chlorophenyl)-3-(2,6-dichlorophenyl)propan-2-one
CID 63409565
N-[(2-chlorophenyl)methyl]tetradecanamide
CID 54789460
2-(2-chlorophenyl)-N-(3-cyanopropyl)acetamide
CID 62665870
N'-[2-(2-chlorophenyl)acetyl]-3-methylbutanehydrazide
CID 24543034
2-(2-chlorophenyl)-N-(2-oxopropyl)acetamide
CID 64996556
3-chloro-N-[(2-chlorophenyl)methyl]propanamide
CID 17126907
N-(2-aminoethyl)-2-(2-chlorophenyl)acetamide
CID 12841728

Frequently Asked Questions

What is the IUPAC name of 6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate?
The IUPAC name of 6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate (CID 148537076) is 6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate.
What is the SMILES notation for 6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate?
The canonical SMILES for 6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate is [H]/N=C(/CCCC/C(=N\[H])S/C(=N\[H])NC(=O)Cc1ccccc1Cl)S/C(CC(=O)Cc1ccccc1Cl)=N/[H].
What is the InChIKey of 6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate?
The InChIKey is MRKZQLQCPZTAHN-PNFWQNDHSA-N. The full InChI is InChI=1S/C25H27Cl2N5O2S2/c26-19-9-3-1-7-16(19)13-18(33)15-23(30)35-21(28)11-5-6-12-22(29)36-25(31)32-24(34)14-17-8-2-4-10-20(17)27/h1-4,7-10,28-30H,5-6,11-15H2,(H2,31,32,34)/b28-21-,29-22+,30-23+.
What are the key properties of 6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate?
6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate has a molecular weight of 564.56 g/mol, XLogP of 6.75, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate is sourced from PubChem (CID 148537076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).