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

C14H19N3O4S — CID 8776233

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-butylcarbamimidothioate
SMILESCCCC/N=C(\N)SCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C14H19N3O4S/c1-2-3-4-16-14(15)22-8-11-6-12(17(18)19)5-10-7-20-9-21-13(10)11/h5-6H,2-4,7-9H2,1H3,(H2,15,16)
InChIKeyTZNOHHXQEUAOAV-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.81
Rot. Bonds6

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

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-butylcarbamimidothioate (PubChem CID 8776233) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-butylcarbamimidothioate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-butylcarbamimidothioate
PubChem CID8776233
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-butylcarbamimidothioate
SMILESCCCC/N=C(\N)SCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C14H19N3O4S/c1-2-3-4-16-14(15)22-8-11-6-12(17(18)19)5-10-7-20-9-21-13(10)11/h5-6H,2-4,7-9H2,1H3,(H2,15,16)
InChIKeyTZNOHHXQEUAOAV-UHFFFAOYSA-N
XLogP2.81
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8776032
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7816073
8-[(4-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2647704
8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2591490
ethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate
CID 2553347
2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 18776182
8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine
CID 112780744
3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 7675504
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 18170850
cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019718

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-butylcarbamimidothioate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-butylcarbamimidothioate (CID 8776233) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-butylcarbamimidothioate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-butylcarbamimidothioate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-butylcarbamimidothioate is CCCC/N=C(\N)SCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-butylcarbamimidothioate?
The InChIKey is TZNOHHXQEUAOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-2-3-4-16-14(15)22-8-11-6-12(17(18)19)5-10-7-20-9-21-13(10)11/h5-6H,2-4,7-9H2,1H3,(H2,15,16).
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-butylcarbamimidothioate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-butylcarbamimidothioate has a molecular weight of 325.39 g/mol, XLogP of 2.81, 6 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'-butylcarbamimidothioate is sourced from PubChem (CID 8776233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).