1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea

C12H15N3O6S — CID 7041338

IUPAC1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
SMILESC[C@]1(NC(=O)Nc2cc([N+](=O)[O-])ccc2O)CCS(=O)(=O)C1
InChIInChI=1S/C12H15N3O6S/c1-12(4-5-22(20,21)7-12)14-11(17)13-9-6-8(15(18)19)2-3-10(9)16/h2-3,6,16H,4-5,7H2,1H3,(H2,13,14,17)/t12-/m0/s1
InChIKeyLJQMJEBYJPWNJJ-LBPRGKRZSA-N
MW329.33 g/mol
LogP1.00
Rot. Bonds3

About 1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea

1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea (PubChem CID 7041338) has the molecular formula C12H15N3O6S and a molecular weight of 329.33 g/mol. Its IUPAC name is 1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
PubChem CID7041338
Molecular FormulaC12H15N3O6S
Molecular Weight329.33 g/mol
Exact Mass329.07
IUPAC Name1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
SMILESC[C@]1(NC(=O)Nc2cc([N+](=O)[O-])ccc2O)CCS(=O)(=O)C1
InChIInChI=1S/C12H15N3O6S/c1-12(4-5-22(20,21)7-12)14-11(17)13-9-6-8(15(18)19)2-3-10(9)16/h2-3,6,16H,4-5,7H2,1H3,(H2,13,14,17)/t12-/m0/s1
InChIKeyLJQMJEBYJPWNJJ-LBPRGKRZSA-N
XLogP1.00
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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

1-(2,4-dinitrophenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 51496109
1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 3754356
1-(2,4-dinitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 51496110
1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7945369
2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 8571499
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea
CID 6598448
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-nitrophenyl)thiourea
CID 3753811
N-(2-hydroxy-5-nitrophenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 5069648
1-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)cyclohexane-1-carboxamide
CID 107744548
3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 62681284
1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 43827990
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea
CID 3790980

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea (CID 7041338) is 1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea is C[C@]1(NC(=O)Nc2cc([N+](=O)[O-])ccc2O)CCS(=O)(=O)C1.
What is the InChIKey of 1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea?
The InChIKey is LJQMJEBYJPWNJJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15N3O6S/c1-12(4-5-22(20,21)7-12)14-11(17)13-9-6-8(15(18)19)2-3-10(9)16/h2-3,6,16H,4-5,7H2,1H3,(H2,13,14,17)/t12-/m0/s1.
What are the key properties of 1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea?
1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea has a molecular weight of 329.33 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 7041338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).