(3S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine

C11H13N3O4S — CID 51417760

IUPAC(3S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine
SMILESO=[N+]([O-])c1ccccc1/C=N\N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H13N3O4S/c15-14(16)11-4-2-1-3-9(11)7-12-13-10-5-6-19(17,18)8-10/h1-4,7,10,13H,5-6,8H2/b12-7-/t10-/m0/s1
InChIKeyCQKZYDOHYRTXRI-BZPKPHBRSA-N
MW283.31 g/mol
LogP0.71
Rot. Bonds4

About (3S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine

(3S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine (PubChem CID 51417760) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is (3S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine
PubChem CID51417760
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name(3S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine
SMILESO=[N+]([O-])c1ccccc1/C=N\N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H13N3O4S/c15-14(16)11-4-2-1-3-9(11)7-12-13-10-5-6-19(17,18)8-10/h1-4,7,10,13H,5-6,8H2/b12-7-/t10-/m0/s1
InChIKeyCQKZYDOHYRTXRI-BZPKPHBRSA-N
XLogP0.71
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 6591172
N-[(2-nitrophenyl)methylideneamino]formamide
CID 2795189
N-(2H-chromen-3-ylmethylideneamino)-1,1-dioxothiolan-3-amine
CID 126797741
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide
CID 7371428
N-(2-nitrophenyl)-1,1-dioxothian-4-amine
CID 43615402
1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea
CID 6904278
2-methyl-N-[(2-nitrophenyl)methylideneamino]propan-2-amine;hydrochloride
CID 73242777
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 60708678
(1R,6R)-N-[(2-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 129431796
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
trans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 1237032

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine (CID 51417760) is (3S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine is O=[N+]([O-])c1ccccc1/C=N\N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine?
The InChIKey is CQKZYDOHYRTXRI-BZPKPHBRSA-N. The full InChI is InChI=1S/C11H13N3O4S/c15-14(16)11-4-2-1-3-9(11)7-12-13-10-5-6-19(17,18)8-10/h1-4,7,10,13H,5-6,8H2/b12-7-/t10-/m0/s1.
What are the key properties of (3S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine?
(3S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine has a molecular weight of 283.31 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 51417760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).