1-benzyl-3-(2-morpholin-4-ylethyl)-1-propan-2-ylthiourea

C17H27N3OS — CID 714755

IUPAC1-benzyl-3-(2-morpholin-4-ylethyl)-1-propan-2-ylthiourea
SMILESCC(C)N(Cc1ccccc1)C(=S)NCCN1CCOCC1
InChIInChI=1S/C17H27N3OS/c1-15(2)20(14-16-6-4-3-5-7-16)17(22)18-8-9-19-10-12-21-13-11-19/h3-7,15H,8-14H2,1-2H3,(H,18,22)
InChIKeyCGLUEQUBPIFWQM-UHFFFAOYSA-N
MW321.49 g/mol
LogP2.10
Rot. Bonds6

About 1-benzyl-3-(2-morpholin-4-ylethyl)-1-propan-2-ylthiourea

1-benzyl-3-(2-morpholin-4-ylethyl)-1-propan-2-ylthiourea (PubChem CID 714755) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-benzyl-3-(2-morpholin-4-ylethyl)-1-propan-2-ylthiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-morpholin-4-ylethyl)-1-propan-2-ylthiourea
PubChem CID714755
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name1-benzyl-3-(2-morpholin-4-ylethyl)-1-propan-2-ylthiourea
SMILESCC(C)N(Cc1ccccc1)C(=S)NCCN1CCOCC1
InChIInChI=1S/C17H27N3OS/c1-15(2)20(14-16-6-4-3-5-7-16)17(22)18-8-9-19-10-12-21-13-11-19/h3-7,15H,8-14H2,1-2H3,(H,18,22)
InChIKeyCGLUEQUBPIFWQM-UHFFFAOYSA-N
XLogP2.10
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-3-cyclohexyl-1-propan-2-ylthiourea
CID 714760
N4-Phenethylmorpholine-4-carbothioamide
CID 2725328
(Morpholin-4-ylamino)[benzylamino]methane-1-thione
CID 1112393
2-(4-Fluorophenyl)-2-(morpholin-4-yl)ethan-1-amine
CID 4352885
N-benzyl-4-cyclohexylpiperazine-1-carbothioamide
CID 1245477
N-(2-methoxyethyl)-4-(3-phenyl-2-propen-1-yl)-1-piperazinecarbothioamide
CID 2170847
N-(Diphenylmethyl)-N-methyl-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 3396611
4-benzhydryl-N-ethylpiperazine-1-carbothioamide
CID 796303
5-Benzyl-1-(3-ethoxypropyl)-1,3,5-triazinane-2-thione
CID 1861041
5-Benzyl-1-(3-methoxypropyl)-1,3,5-triazinane-2-thione
CID 1865887
1-[2-(Morpholin-4-yl)ethyl]-3-(2-phenylethyl)thiourea
CID 800645
N-(1-phenylethyl)morpholine-4-carboxamide
CID 3136314

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-morpholin-4-ylethyl)-1-propan-2-ylthiourea?
The IUPAC name of 1-benzyl-3-(2-morpholin-4-ylethyl)-1-propan-2-ylthiourea (CID 714755) is 1-benzyl-3-(2-morpholin-4-ylethyl)-1-propan-2-ylthiourea.
What is the SMILES notation for 1-benzyl-3-(2-morpholin-4-ylethyl)-1-propan-2-ylthiourea?
The canonical SMILES for 1-benzyl-3-(2-morpholin-4-ylethyl)-1-propan-2-ylthiourea is CC(C)N(Cc1ccccc1)C(=S)NCCN1CCOCC1.
What is the InChIKey of 1-benzyl-3-(2-morpholin-4-ylethyl)-1-propan-2-ylthiourea?
The InChIKey is CGLUEQUBPIFWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-15(2)20(14-16-6-4-3-5-7-16)17(22)18-8-9-19-10-12-21-13-11-19/h3-7,15H,8-14H2,1-2H3,(H,18,22).
What are the key properties of 1-benzyl-3-(2-morpholin-4-ylethyl)-1-propan-2-ylthiourea?
1-benzyl-3-(2-morpholin-4-ylethyl)-1-propan-2-ylthiourea has a molecular weight of 321.49 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-morpholin-4-ylethyl)-1-propan-2-ylthiourea is sourced from PubChem (CID 714755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).