2-ethyl-N-phenylmorpholine-4-carbothioamide

C13H18N2OS — CID 116507471

IUPAC2-ethyl-N-phenylmorpholine-4-carbothioamide
SMILESCCC1CN(C(=S)Nc2ccccc2)CCO1
InChIInChI=1S/C13H18N2OS/c1-2-12-10-15(8-9-16-12)13(17)14-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,14,17)
InChIKeyMKRIDAHBBHMEKE-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.49
Rot. Bonds2

About 2-ethyl-N-phenylmorpholine-4-carbothioamide

2-ethyl-N-phenylmorpholine-4-carbothioamide (PubChem CID 116507471) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-ethyl-N-phenylmorpholine-4-carbothioamide.

Molecular Properties

Compound Name2-ethyl-N-phenylmorpholine-4-carbothioamide
PubChem CID116507471
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-ethyl-N-phenylmorpholine-4-carbothioamide
SMILESCCC1CN(C(=S)Nc2ccccc2)CCO1
InChIInChI=1S/C13H18N2OS/c1-2-12-10-15(8-9-16-12)13(17)14-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,14,17)
InChIKeyMKRIDAHBBHMEKE-UHFFFAOYSA-N
XLogP2.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-phenylmorpholine-4-carbothioamide
CID 115616233
2-ethyl-N-(4-methylphenyl)morpholine-4-carboxamide
CID 42884313
N-phenylmorpholine-4-carbothioamide
CID 139054920
(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499
2-[(2-ethylmorpholine-4-carbonyl)amino]benzoic acid
CID 61203216
2-ethyl-N-(3-phenoxyphenyl)morpholine-4-carboxamide
CID 75405540
methyl 4-[[(2S)-2-ethylmorpholine-4-carbonyl]amino]benzoate
CID 95160013
methyl 4-[[(2R)-2-ethylmorpholine-4-carbonyl]amino]benzoate
CID 94878692
(2-ethylmorpholin-4-yl)-phenylmethanimine
CID 63175731
2-ethylmorpholine-4-carboxylic acid
CID 121455686
3-morpholin-4-yl-N-phenylpyrrolidine-1-carbothioamide
CID 115648787
N-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide
CID 46060412

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-phenylmorpholine-4-carbothioamide?
The IUPAC name of 2-ethyl-N-phenylmorpholine-4-carbothioamide (CID 116507471) is 2-ethyl-N-phenylmorpholine-4-carbothioamide.
What is the SMILES notation for 2-ethyl-N-phenylmorpholine-4-carbothioamide?
The canonical SMILES for 2-ethyl-N-phenylmorpholine-4-carbothioamide is CCC1CN(C(=S)Nc2ccccc2)CCO1.
What is the InChIKey of 2-ethyl-N-phenylmorpholine-4-carbothioamide?
The InChIKey is MKRIDAHBBHMEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-2-12-10-15(8-9-16-12)13(17)14-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,14,17).
What are the key properties of 2-ethyl-N-phenylmorpholine-4-carbothioamide?
2-ethyl-N-phenylmorpholine-4-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-phenylmorpholine-4-carbothioamide is sourced from PubChem (CID 116507471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).