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'}

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Related Compounds

methyl 2-[2-chloro-5-(diazinan-1-ylsulfanylcarbonylamino)-4-fluorophenyl]sulfanylacetate
CID 101198907
butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
CID 22073128
butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate
CID 79133347
butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate
CID 139689571
methyl 2-[2-chloro-5-(diazinane-1-carbonylsulfanylamino)phenyl]sulfanylacetate
CID 19863027
N-(4-chloro-2-fluoro-5-pentoxyphenyl)piperidine-1-carboxamide
CID 13272911
butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690087
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599
butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate
CID 139701345
propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 67644712
butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate
CID 54943154
ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-3-carboxylate
CID 88731689

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).