1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea

C11H13N3O5S — CID 7462537

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H13N3O5S/c15-11(13-9-4-5-20(18,19)7-9)12-8-2-1-3-10(6-8)14(16)17/h1-3,6,9H,4-5,7H2,(H2,12,13,15)/t9-/m1/s1
InChIKeyWWMJKMPLBWUCKQ-SECBINFHSA-N
MW299.31 g/mol
LogP0.90
Rot. Bonds3

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea

1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea (PubChem CID 7462537) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea
PubChem CID7462537
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H13N3O5S/c15-11(13-9-4-5-20(18,19)7-9)12-8-2-1-3-10(6-8)14(16)17/h1-3,6,9H,4-5,7H2,(H2,12,13,15)/t9-/m1/s1
InChIKeyWWMJKMPLBWUCKQ-SECBINFHSA-N
XLogP0.90
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 50.90
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'}

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea
CID 6598448
1-(3-nitrophenyl)-3-piperidin-4-ylurea
CID 43167665
N-cyclopentyl-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39335172
1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 95400189
N-methyl-4-[(3-nitrophenyl)carbamoylamino]cyclohexane-1-carboxamide
CID 60600666
N-cycloheptyl-3-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42653331
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 6601192
1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea
CID 3844437
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea
CID 95303669
N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42654442
3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide
CID 39311712
N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
CID 5182225

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea (CID 7462537) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea is O=C(Nc1cccc([N+](=O)[O-])c1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea?
The InChIKey is WWMJKMPLBWUCKQ-SECBINFHSA-N. The full InChI is InChI=1S/C11H13N3O5S/c15-11(13-9-4-5-20(18,19)7-9)12-8-2-1-3-10(6-8)14(16)17/h1-3,6,9H,4-5,7H2,(H2,12,13,15)/t9-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea has a molecular weight of 299.31 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 7462537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).