pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate

C18H25ClFN3O2S2 — CID 14622846

IUPACpentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate
SMILESCCCCCOC(=O)CSc1cc(NC(=S)N2CCCCN2)c(F)cc1Cl
InChIInChI=1S/C18H25ClFN3O2S2/c1-2-3-6-9-25-17(24)12-27-16-11-15(14(20)10-13(16)19)22-18(26)23-8-5-4-7-21-23/h10-11,21H,2-9,12H2,1H3,(H,22,26)
InChIKeyINMNBTQVIOQWGV-UHFFFAOYSA-N
MW434.00 g/mol
LogP4.60
Rot. Bonds8

About pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate

pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate (PubChem CID 14622846) has the molecular formula C18H25ClFN3O2S2 and a molecular weight of 434.00 g/mol. Its IUPAC name is pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate.

Molecular Properties

Compound Namepentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate
PubChem CID14622846
Molecular FormulaC18H25ClFN3O2S2
Molecular Weight434.00 g/mol
Exact Mass433.11
IUPAC Namepentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate
SMILESCCCCCOC(=O)CSc1cc(NC(=S)N2CCCCN2)c(F)cc1Cl
InChIInChI=1S/C18H25ClFN3O2S2/c1-2-3-6-9-25-17(24)12-27-16-11-15(14(20)10-13(16)19)22-18(26)23-8-5-4-7-21-23/h10-11,21H,2-9,12H2,1H3,(H,22,26)
InChIKeyINMNBTQVIOQWGV-UHFFFAOYSA-N
XLogP4.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.00
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate?
The IUPAC name of pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate (CID 14622846) is pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate.
What is the SMILES notation for pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate?
The canonical SMILES for pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate is CCCCCOC(=O)CSc1cc(NC(=S)N2CCCCN2)c(F)cc1Cl.
What is the InChIKey of pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate?
The InChIKey is INMNBTQVIOQWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O2S2/c1-2-3-6-9-25-17(24)12-27-16-11-15(14(20)10-13(16)19)22-18(26)23-8-5-4-7-21-23/h10-11,21H,2-9,12H2,1H3,(H,22,26).
What are the key properties of pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate?
pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate has a molecular weight of 434.00 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate is sourced from PubChem (CID 14622846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).