1-benzyl-3-morpholin-4-ylthiourea

C12H17N3OS — CID 1112393

IUPAC1-benzyl-3-morpholin-4-ylthiourea
SMILESS=C(NCc1ccccc1)NN1CCOCC1
InChIInChI=1S/C12H17N3OS/c17-12(14-15-6-8-16-9-7-15)13-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,13,14,17)
InChIKeyVUEDMBIRWSCWQO-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.90
Rot. Bonds3

About 1-benzyl-3-morpholin-4-ylthiourea

1-benzyl-3-morpholin-4-ylthiourea (PubChem CID 1112393) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-benzyl-3-morpholin-4-ylthiourea.

Molecular Properties

Compound Name1-benzyl-3-morpholin-4-ylthiourea
PubChem CID1112393
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name1-benzyl-3-morpholin-4-ylthiourea
SMILESS=C(NCc1ccccc1)NN1CCOCC1
InChIInChI=1S/C12H17N3OS/c17-12(14-15-6-8-16-9-7-15)13-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,13,14,17)
InChIKeyVUEDMBIRWSCWQO-UHFFFAOYSA-N
XLogP0.90
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.90
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

N4-Phenethylmorpholine-4-carbothioamide
CID 2725328
5-Benzyl-1-(3-ethoxypropyl)-1,3,5-triazinane-2-thione
CID 1861041
N,N-dibenzyl-N'-(3-morpholin-4-ylpropyl)thiourea
CID 4623334
N-(1-phenylethyl)morpholine-4-carbothioamide
CID 3516950
N-(4-methylbenzyl)-4-morpholinecarbothioamide
CID 971550
N-(4-chlorobenzyl)-N'-4-morpholinylthiourea
CID 972245
1-Benzyl-3-[2-(morpholin-4-yl)ethyl]-1-propan-2-ylthiourea
CID 714755
1-[(4-Fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 5141275
1-Morpholin-4-yl-3-(2-phenylethyl)thiourea
CID 800356
1-Benzyl-3-piperidin-1-ylthiourea
CID 2477688
N-benzylmorpholine-4-carbothioamide
CID 10014354
1-Benzyl-4-(morpholin-4-ylmethyl)-1,4-dihydro-5h-tetrazole-5-thione
CID 567859

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-morpholin-4-ylthiourea?
The IUPAC name of 1-benzyl-3-morpholin-4-ylthiourea (CID 1112393) is 1-benzyl-3-morpholin-4-ylthiourea.
What is the SMILES notation for 1-benzyl-3-morpholin-4-ylthiourea?
The canonical SMILES for 1-benzyl-3-morpholin-4-ylthiourea is S=C(NCc1ccccc1)NN1CCOCC1.
What is the InChIKey of 1-benzyl-3-morpholin-4-ylthiourea?
The InChIKey is VUEDMBIRWSCWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c17-12(14-15-6-8-16-9-7-15)13-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,13,14,17).
What are the key properties of 1-benzyl-3-morpholin-4-ylthiourea?
1-benzyl-3-morpholin-4-ylthiourea has a molecular weight of 251.35 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-morpholin-4-ylthiourea is sourced from PubChem (CID 1112393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).