1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea

C17H27N3OS — CID 9283755

IUPAC1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea
SMILESCC(C)CN1CCO[C@@H](CNC(=S)NCc2ccccc2)C1
InChIInChI=1S/C17H27N3OS/c1-14(2)12-20-8-9-21-16(13-20)11-19-17(22)18-10-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H2,18,19,22)/t16-/m0/s1
InChIKeyZGBBLWMBIAWHGV-INIZCTEOSA-N
MW321.49 g/mol
LogP2.01
Rot. Bonds6

About 1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea

1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea (PubChem CID 9283755) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea
PubChem CID9283755
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea
SMILESCC(C)CN1CCO[C@@H](CNC(=S)NCc2ccccc2)C1
InChIInChI=1S/C17H27N3OS/c1-14(2)12-20-8-9-21-16(13-20)11-19-17(22)18-10-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H2,18,19,22)/t16-/m0/s1
InChIKeyZGBBLWMBIAWHGV-INIZCTEOSA-N
XLogP2.01
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1,1-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111032620
N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-2,2-diphenylacetamide
CID 7995361
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-phenylsulfanylacetamide
CID 78812434
1-[(4-methoxyphenyl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]urea
CID 42889274
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111175788
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369451
1-(2-benzylsulfinylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111767136
3-benzyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-4-oxophthalazine-1-carboxamide
CID 167831678
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368802
N-[(4-benzylmorpholin-2-yl)methyl]-3-methylbutanamide
CID 134057519
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369908
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111368935

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea?
The IUPAC name of 1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea (CID 9283755) is 1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea?
The canonical SMILES for 1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea is CC(C)CN1CCO[C@@H](CNC(=S)NCc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea?
The InChIKey is ZGBBLWMBIAWHGV-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-14(2)12-20-8-9-21-16(13-20)11-19-17(22)18-10-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H2,18,19,22)/t16-/m0/s1.
What are the key properties of 1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea?
1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea has a molecular weight of 321.49 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea is sourced from PubChem (CID 9283755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).