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

C11H13N3O6S — CID 6598448

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H13N3O6S/c15-10-2-1-8(14(17)18)5-9(10)13-11(16)12-7-3-4-21(19,20)6-7/h1-2,5,7,15H,3-4,6H2,(H2,12,13,16)/t7-/m0/s1
InChIKeyFCBUEUZGYQPIRN-ZETCQYMHSA-N
MW315.31 g/mol
LogP0.61
Rot. Bonds3

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

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea (PubChem CID 6598448) has the molecular formula C11H13N3O6S and a molecular weight of 315.31 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea
PubChem CID6598448
Molecular FormulaC11H13N3O6S
Molecular Weight315.31 g/mol
Exact Mass315.05
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H13N3O6S/c15-10-2-1-8(14(17)18)5-9(10)13-11(16)12-7-3-4-21(19,20)6-7/h1-2,5,7,15H,3-4,6H2,(H2,12,13,16)/t7-/m0/s1
InChIKeyFCBUEUZGYQPIRN-ZETCQYMHSA-N
XLogP0.61
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 50.61
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-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea
CID 7462537
1-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)urea
CID 102566980
N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108513508
1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea
CID 3844437
1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 7041338
1-cyclopropyl-3-(2-hydroxy-4-nitrophenyl)urea
CID 107745859
N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
CID 5182225
N-(2-hydroxy-5-nitrophenyl)cyclopentanecarboxamide
CID 103602349
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947091
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947088
2-(cyclopropylamino)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 107744629
1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea (CID 6598448) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea is O=C(Nc1cc([N+](=O)[O-])ccc1O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea?
The InChIKey is FCBUEUZGYQPIRN-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13N3O6S/c15-10-2-1-8(14(17)18)5-9(10)13-11(16)12-7-3-4-21(19,20)6-7/h1-2,5,7,15H,3-4,6H2,(H2,12,13,16)/t7-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea has a molecular weight of 315.31 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea is sourced from PubChem (CID 6598448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).