(2-nitrophenyl) 4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxylate

C12H13N3O4S — CID 134106265

IUPAC(2-nitrophenyl) 4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxylate
SMILESCC1(C)CN(C(=O)Oc2ccccc2[N+](=O)[O-])C(=S)N1
InChIInChI=1S/C12H13N3O4S/c1-12(2)7-14(10(20)13-12)11(16)19-9-6-4-3-5-8(9)15(17)18/h3-6H,7H2,1-2H3,(H,13,20)
InChIKeyKFSZKWKCUAZAFA-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.06
Rot. Bonds2

About (2-nitrophenyl) 4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxylate

(2-nitrophenyl) 4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxylate (PubChem CID 134106265) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is (2-nitrophenyl) 4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxylate.

Molecular Properties

Compound Name(2-nitrophenyl) 4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxylate
PubChem CID134106265
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name(2-nitrophenyl) 4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxylate
SMILESCC1(C)CN(C(=O)Oc2ccccc2[N+](=O)[O-])C(=S)N1
InChIInChI=1S/C12H13N3O4S/c1-12(2)7-14(10(20)13-12)11(16)19-9-6-4-3-5-8(9)15(17)18/h3-6H,7H2,1-2H3,(H,13,20)
InChIKeyKFSZKWKCUAZAFA-UHFFFAOYSA-N
XLogP2.06
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
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

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CID 3339758
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CID 164900000
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CID 10085432

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) 4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxylate?
The IUPAC name of (2-nitrophenyl) 4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxylate (CID 134106265) is (2-nitrophenyl) 4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxylate.
What is the SMILES notation for (2-nitrophenyl) 4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxylate?
The canonical SMILES for (2-nitrophenyl) 4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxylate is CC1(C)CN(C(=O)Oc2ccccc2[N+](=O)[O-])C(=S)N1.
What is the InChIKey of (2-nitrophenyl) 4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxylate?
The InChIKey is KFSZKWKCUAZAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-12(2)7-14(10(20)13-12)11(16)19-9-6-4-3-5-8(9)15(17)18/h3-6H,7H2,1-2H3,(H,13,20).
What are the key properties of (2-nitrophenyl) 4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxylate?
(2-nitrophenyl) 4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxylate has a molecular weight of 295.32 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) 4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxylate is sourced from PubChem (CID 134106265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).