(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate

C20H23N3O4S — CID 8776032

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
SMILESCC[C@H](C)c1ccc(/N=C(\N)SCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIInChI=1S/C20H23N3O4S/c1-3-13(2)14-4-6-17(7-5-14)22-20(21)28-11-16-9-18(23(24)25)8-15-10-26-12-27-19(15)16/h4-9,13H,3,10-12H2,1-2H3,(H2,21,22)/t13-/m0/s1
InChIKeyMXLMYCQOJTUEGF-ZDUSSCGKSA-N
MW401.49 g/mol
LogP4.85
Rot. Bonds6

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate (PubChem CID 8776032) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
PubChem CID8776032
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
SMILESCC[C@H](C)c1ccc(/N=C(\N)SCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIInChI=1S/C20H23N3O4S/c1-3-13(2)14-4-6-17(7-5-14)22-20(21)28-11-16-9-18(23(24)25)8-15-10-26-12-27-19(15)16/h4-9,13H,3,10-12H2,1-2H3,(H2,21,22)/t13-/m0/s1
InChIKeyMXLMYCQOJTUEGF-ZDUSSCGKSA-N
XLogP4.85
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.85
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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Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-butylcarbamimidothioate
CID 8776233
(4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775986
3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 7675504
8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2591490
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
8-[(4-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2647704
2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7816073
(4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776065
2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-(4-propylphenyl)propan-1-amine
CID 46677462
8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine
CID 112780744
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 18776182

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate (CID 8776032) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate is CC[C@H](C)c1ccc(/N=C(\N)SCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate?
The InChIKey is MXLMYCQOJTUEGF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-3-13(2)14-4-6-17(7-5-14)22-20(21)28-11-16-9-18(23(24)25)8-15-10-26-12-27-19(15)16/h4-9,13H,3,10-12H2,1-2H3,(H2,21,22)/t13-/m0/s1.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate has a molecular weight of 401.49 g/mol, XLogP of 4.85, 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'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate is sourced from PubChem (CID 8776032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).