(1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride

C12H12ClN3O3S — CID 10495429

IUPAC(1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride
SMILESO=[N+]([O-])c1cccc(/C(Cl)=N/C(=S)N2CCOCC2)c1
InChIInChI=1S/C12H12ClN3O3S/c13-11(9-2-1-3-10(8-9)16(17)18)14-12(20)15-4-6-19-7-5-15/h1-3,8H,4-7H2/b14-11-
InChIKeyXEMUUYHQVACAQX-KAMYIIQDSA-N
MW313.77 g/mol
LogP2.20
Rot. Bonds2

About (1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride

(1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride (PubChem CID 10495429) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is (1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride.

Molecular Properties

Compound Name(1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride
PubChem CID10495429
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name(1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride
SMILESO=[N+]([O-])c1cccc(/C(Cl)=N/C(=S)N2CCOCC2)c1
InChIInChI=1S/C12H12ClN3O3S/c13-11(9-2-1-3-10(8-9)16(17)18)14-12(20)15-4-6-19-7-5-15/h1-3,8H,4-7H2/b14-11-
InChIKeyXEMUUYHQVACAQX-KAMYIIQDSA-N
XLogP2.20
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

morpholin-4-yl-(3-nitrophenyl)methanethione
CID 619828
2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone
CID 130429937
N-morpholin-4-yl-3-nitrobenzamide
CID 871425
methyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate
CID 5367974
methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3141698
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 42160992
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 4282035
2-(3-nitroanilino)ethyl morpholine-4-carbodithioate
CID 17352782
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
CID 3506525
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride?
The IUPAC name of (1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride (CID 10495429) is (1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride.
What is the SMILES notation for (1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride?
The canonical SMILES for (1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride is O=[N+]([O-])c1cccc(/C(Cl)=N/C(=S)N2CCOCC2)c1.
What is the InChIKey of (1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride?
The InChIKey is XEMUUYHQVACAQX-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c13-11(9-2-1-3-10(8-9)16(17)18)14-12(20)15-4-6-19-7-5-15/h1-3,8H,4-7H2/b14-11-.
What are the key properties of (1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride?
(1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride has a molecular weight of 313.77 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride is sourced from PubChem (CID 10495429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).