N-phenylmorpholine-4-carbothioamide

C22H28N4O2S2 — CID 139054920

IUPACN-phenylmorpholine-4-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCOCC1.S=C(Nc1ccccc1)N1CCOCC1
InChIInChI=1S/2C11H14N2OS/c2*15-11(13-6-8-14-9-7-13)12-10-4-2-1-3-5-10/h2*1-5H,6-9H2,(H,12,15)
InChIKeyFCZNLTNKRACUAP-UHFFFAOYSA-N
MW444.63 g/mol
LogP3.43
Rot. Bonds2

About N-phenylmorpholine-4-carbothioamide

N-phenylmorpholine-4-carbothioamide (PubChem CID 139054920) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is N-phenylmorpholine-4-carbothioamide.

Molecular Properties

Compound NameN-phenylmorpholine-4-carbothioamide
PubChem CID139054920
Molecular FormulaC22H28N4O2S2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC NameN-phenylmorpholine-4-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCOCC1.S=C(Nc1ccccc1)N1CCOCC1
InChIInChI=1S/2C11H14N2OS/c2*15-11(13-6-8-14-9-7-13)12-10-4-2-1-3-5-10/h2*1-5H,6-9H2,(H,12,15)
InChIKeyFCZNLTNKRACUAP-UHFFFAOYSA-N
XLogP3.43
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-morpholin-4-yl-N-phenylpyrrolidine-1-carbothioamide
CID 115648787
N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 115629749
N-(3-acetylphenyl)morpholine-4-carbothioamide
CID 19653714
N-(2-fluorophenyl)morpholine-4-carbothioamide
CID 709147
N-(2-iodophenyl)morpholine-4-carbothioamide
CID 125475312
N-(3,4-dichlorophenyl)morpholine-4-carbothioamide
CID 773259
N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide
CID 8620460
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687
2-ethyl-N-phenylmorpholine-4-carbothioamide
CID 116507471
2-cyano-N-phenylmorpholine-4-carbothioamide
CID 115616233
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499

Frequently Asked Questions

What is the IUPAC name of N-phenylmorpholine-4-carbothioamide?
The IUPAC name of N-phenylmorpholine-4-carbothioamide (CID 139054920) is N-phenylmorpholine-4-carbothioamide.
What is the SMILES notation for N-phenylmorpholine-4-carbothioamide?
The canonical SMILES for N-phenylmorpholine-4-carbothioamide is S=C(Nc1ccccc1)N1CCOCC1.S=C(Nc1ccccc1)N1CCOCC1.
What is the InChIKey of N-phenylmorpholine-4-carbothioamide?
The InChIKey is FCZNLTNKRACUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14N2OS/c2*15-11(13-6-8-14-9-7-13)12-10-4-2-1-3-5-10/h2*1-5H,6-9H2,(H,12,15).
What are the key properties of N-phenylmorpholine-4-carbothioamide?
N-phenylmorpholine-4-carbothioamide has a molecular weight of 444.63 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylmorpholine-4-carbothioamide is sourced from PubChem (CID 139054920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).