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

C11H13N3O3S — CID 2903043

IUPACN-(4-nitrophenyl)morpholine-4-carbothioamide
SMILESO=[N+]([O-])c1ccc(NC(=S)N2CCOCC2)cc1
InChIInChI=1S/C11H13N3O3S/c15-14(16)10-3-1-9(2-4-10)12-11(18)13-5-7-17-8-6-13/h1-4H,5-8H2,(H,12,18)
InChIKeyNXRGFTFOOPUGKK-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.62
Rot. Bonds2

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

N-(4-nitrophenyl)morpholine-4-carbothioamide (PubChem CID 2903043) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is N-(4-nitrophenyl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)morpholine-4-carbothioamide
PubChem CID2903043
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC NameN-(4-nitrophenyl)morpholine-4-carbothioamide
SMILESO=[N+]([O-])c1ccc(NC(=S)N2CCOCC2)cc1
InChIInChI=1S/C11H13N3O3S/c15-14(16)10-3-1-9(2-4-10)12-11(18)13-5-7-17-8-6-13/h1-4H,5-8H2,(H,12,18)
InChIKeyNXRGFTFOOPUGKK-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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Related Compounds

4-(4-Nitrophenyl)morpholine
CID 25222
N'-(2-(Morpholin-4-yl)ethyl)-N-phenylcarbamimidothioic acid
CID 722642
N-(4-nitrophenyl)piperidine-1-carboxamide
CID 270383
N-phenylmorpholine-4-carbothioamide
CID 668271
AK-968/41026801
CID 2896320
N-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide
CID 2897715
1-Methyl-3-(4-nitrophenyl)thiourea
CID 2957676
4-(4-nitrophenyl)-N-prop-2-enyl-1-piperazinecarbothioamide
CID 2956655
N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 2930103
N-(2-Methoxyethyl)-N'-(2-methyl-4-nitrophenyl)thiourea
CID 2954909
1-(2-Methoxyethyl)-3-(2-nitrophenyl)thiourea
CID 2956274
1-(1-Methoxypropan-2-yl)-3-(2-nitrophenyl)thiourea
CID 4372520

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)morpholine-4-carbothioamide?
The IUPAC name of N-(4-nitrophenyl)morpholine-4-carbothioamide (CID 2903043) is N-(4-nitrophenyl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(4-nitrophenyl)morpholine-4-carbothioamide?
The canonical SMILES for N-(4-nitrophenyl)morpholine-4-carbothioamide is O=[N+]([O-])c1ccc(NC(=S)N2CCOCC2)cc1.
What is the InChIKey of N-(4-nitrophenyl)morpholine-4-carbothioamide?
The InChIKey is NXRGFTFOOPUGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c15-14(16)10-3-1-9(2-4-10)12-11(18)13-5-7-17-8-6-13/h1-4H,5-8H2,(H,12,18).
What are the key properties of N-(4-nitrophenyl)morpholine-4-carbothioamide?
N-(4-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-(4-nitrophenyl)morpholine-4-carbothioamide is sourced from PubChem (CID 2903043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).