3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

C13H14N4O6S — CID 4630225

IUPAC3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCC1CCCO1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O6S/c18-12(15-13(24)14-7-11-2-1-3-23-11)8-4-9(16(19)20)6-10(5-8)17(21)22/h4-6,11H,1-3,7H2,(H2,14,15,18,24)
InChIKeyFNQBNQWDKVFULK-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.29
Rot. Bonds5

About 3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (PubChem CID 4630225) has the molecular formula C13H14N4O6S and a molecular weight of 354.34 g/mol. Its IUPAC name is 3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
PubChem CID4630225
Molecular FormulaC13H14N4O6S
Molecular Weight354.34 g/mol
Exact Mass354.06
IUPAC Name3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCC1CCCO1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O6S/c18-12(15-13(24)14-7-11-2-1-3-23-11)8-4-9(16(19)20)6-10(5-8)17(21)22/h4-6,11H,1-3,7H2,(H2,14,15,18,24)
InChIKeyFNQBNQWDKVFULK-UHFFFAOYSA-N
XLogP1.29
TPSA136.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
3,5-dinitro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958009
4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 2947452
4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate
CID 8684649
4-methoxy-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 806255
1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4014634
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
N-(oxolan-2-ylmethylcarbamothioyl)cyclohexanecarboxamide
CID 2908132
N'-(4-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7323851
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
3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 4957060

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (CID 4630225) is 3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is O=C(NC(=S)NCC1CCCO1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The InChIKey is FNQBNQWDKVFULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O6S/c18-12(15-13(24)14-7-11-2-1-3-23-11)8-4-9(16(19)20)6-10(5-8)17(21)22/h4-6,11H,1-3,7H2,(H2,14,15,18,24).
What are the key properties of 3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide has a molecular weight of 354.34 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 4630225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).