N-(3-nitrophenyl)morpholine-4-carbothioamide

C11H13N3O3S — CID 971168

IUPACN-(3-nitrophenyl)morpholine-4-carbothioamide
SMILESO=[N+]([O-])c1cccc(NC(=S)N2CCOCC2)c1
InChIInChI=1S/C11H13N3O3S/c15-14(16)10-3-1-2-9(8-10)12-11(18)13-4-6-17-7-5-13/h1-3,8H,4-7H2,(H,12,18)
InChIKeyYVRWUKVMGOYHMG-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.62
Rot. Bonds2

About N-(3-nitrophenyl)morpholine-4-carbothioamide

N-(3-nitrophenyl)morpholine-4-carbothioamide (PubChem CID 971168) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is N-(3-nitrophenyl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)morpholine-4-carbothioamide
PubChem CID971168
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC NameN-(3-nitrophenyl)morpholine-4-carbothioamide
SMILESO=[N+]([O-])c1cccc(NC(=S)N2CCOCC2)c1
InChIInChI=1S/C11H13N3O3S/c15-14(16)10-3-1-2-9(8-10)12-11(18)13-4-6-17-7-5-13/h1-3,8H,4-7H2,(H,12,18)
InChIKeyYVRWUKVMGOYHMG-UHFFFAOYSA-N
XLogP1.62
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)morpholine-4-carbothioamide?
The IUPAC name of N-(3-nitrophenyl)morpholine-4-carbothioamide (CID 971168) is N-(3-nitrophenyl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(3-nitrophenyl)morpholine-4-carbothioamide?
The canonical SMILES for N-(3-nitrophenyl)morpholine-4-carbothioamide is O=[N+]([O-])c1cccc(NC(=S)N2CCOCC2)c1.
What is the InChIKey of N-(3-nitrophenyl)morpholine-4-carbothioamide?
The InChIKey is YVRWUKVMGOYHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c15-14(16)10-3-1-2-9(8-10)12-11(18)13-4-6-17-7-5-13/h1-3,8H,4-7H2,(H,12,18).
What are the key properties of N-(3-nitrophenyl)morpholine-4-carbothioamide?
N-(3-nitrophenyl)morpholine-4-carbothioamide has a molecular weight of 267.31 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)morpholine-4-carbothioamide is sourced from PubChem (CID 971168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).