4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate

C12H14N3O4S- — CID 8684649

IUPAC4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(NC(=S)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C12H15N3O4S/c16-11-4-3-8(15(17)18)6-10(11)14-12(20)13-7-9-2-1-5-19-9/h3-4,6,9,16H,1-2,5,7H2,(H2,13,14,20)/p-1/t9-/m0/s1
InChIKeyXYTONOMDLASLJV-VIFPVBQESA-M
MW296.33 g/mol
LogP1.13
Rot. Bonds4

About 4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate

4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate (PubChem CID 8684649) has the molecular formula C12H14N3O4S- and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate.

Molecular Properties

Compound Name4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate
PubChem CID8684649
Molecular FormulaC12H14N3O4S-
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Name4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(NC(=S)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C12H15N3O4S/c16-11-4-3-8(15(17)18)6-10(11)14-12(20)13-7-9-2-1-5-19-9/h3-4,6,9,16H,1-2,5,7H2,(H2,13,14,20)/p-1/t9-/m0/s1
InChIKeyXYTONOMDLASLJV-VIFPVBQESA-M
XLogP1.13
TPSA99.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 4630225
1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8618647
1-(4-chloro-3-nitrophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8618650
1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4014634
1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94156226
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
N'-(4-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7323851
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 131865654
1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799811
1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19687244
2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7334040

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate?
The IUPAC name of 4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate (CID 8684649) is 4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate.
What is the SMILES notation for 4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate?
The canonical SMILES for 4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate is O=[N+]([O-])c1ccc([O-])c(NC(=S)NC[C@@H]2CCCO2)c1.
What is the InChIKey of 4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate?
The InChIKey is XYTONOMDLASLJV-VIFPVBQESA-M. The full InChI is InChI=1S/C12H15N3O4S/c16-11-4-3-8(15(17)18)6-10(11)14-12(20)13-7-9-2-1-5-19-9/h3-4,6,9,16H,1-2,5,7H2,(H2,13,14,20)/p-1/t9-/m0/s1.
What are the key properties of 4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate?
4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate has a molecular weight of 296.33 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate is sourced from PubChem (CID 8684649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).