(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate

C16H13ClFN3O4S — CID 8776139

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate
SMILESN/C(=N\c1ccc(F)c(Cl)c1)SCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C16H13ClFN3O4S/c17-13-5-11(1-2-14(13)18)20-16(19)26-7-10-4-12(21(22)23)3-9-6-24-8-25-15(9)10/h1-5H,6-8H2,(H2,19,20)
InChIKeyCCLOPSQYASLQBE-UHFFFAOYSA-N
MW397.82 g/mol
LogP4.13
Rot. Bonds4

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate (PubChem CID 8776139) has the molecular formula C16H13ClFN3O4S and a molecular weight of 397.82 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate
PubChem CID8776139
Molecular FormulaC16H13ClFN3O4S
Molecular Weight397.82 g/mol
Exact Mass397.03
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate
SMILESN/C(=N\c1ccc(F)c(Cl)c1)SCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C16H13ClFN3O4S/c17-13-5-11(1-2-14(13)18)20-16(19)26-7-10-4-12(21(22)23)3-9-6-24-8-25-15(9)10/h1-5H,6-8H2,(H2,19,20)
InChIKeyCCLOPSQYASLQBE-UHFFFAOYSA-N
XLogP4.13
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate (CID 8776139) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate is N/C(=N\c1ccc(F)c(Cl)c1)SCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate?
The InChIKey is CCLOPSQYASLQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O4S/c17-13-5-11(1-2-14(13)18)20-16(19)26-7-10-4-12(21(22)23)3-9-6-24-8-25-15(9)10/h1-5H,6-8H2,(H2,19,20).
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate has a molecular weight of 397.82 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate is sourced from PubChem (CID 8776139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).