1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea

C19H27N3O2S — CID 167820206

IUPAC1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
SMILESCC1OC2(C)CC1(NC(=O)NCc1ccc(N3CCSCC3)cc1)C2
InChIInChI=1S/C19H27N3O2S/c1-14-19(12-18(2,13-19)24-14)21-17(23)20-11-15-3-5-16(6-4-15)22-7-9-25-10-8-22/h3-6,14H,7-13H2,1-2H3,(H2,20,21,23)
InChIKeyNNZIQIDMNHOYRV-UHFFFAOYSA-N
MW361.51 g/mol
LogP2.75
Rot. Bonds4

About 1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea

1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea (PubChem CID 167820206) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
PubChem CID167820206
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
SMILESCC1OC2(C)CC1(NC(=O)NCc1ccc(N3CCSCC3)cc1)C2
InChIInChI=1S/C19H27N3O2S/c1-14-19(12-18(2,13-19)24-14)21-17(23)20-11-15-3-5-16(6-4-15)22-7-9-25-10-8-22/h3-6,14H,7-13H2,1-2H3,(H2,20,21,23)
InChIKeyNNZIQIDMNHOYRV-UHFFFAOYSA-N
XLogP2.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-thiomorpholin-4-ylphenyl)methylcarbamic acid
CID 66632617
1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
CID 75134247
1-cycloheptyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
CID 71894125
N-[(4-thiomorpholin-4-ylphenyl)methyl]octanamide
CID 60521526
hydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium
CID 142990481
N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 110934083
2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide
CID 55854175
1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea
CID 47278796
3,3-diphenyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]propanamide
CID 60521701
2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111961556
N-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide
CID 55854816
tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate
CID 47059291

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea?
The IUPAC name of 1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea (CID 167820206) is 1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea.
What is the SMILES notation for 1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea?
The canonical SMILES for 1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea is CC1OC2(C)CC1(NC(=O)NCc1ccc(N3CCSCC3)cc1)C2.
What is the InChIKey of 1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea?
The InChIKey is NNZIQIDMNHOYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-14-19(12-18(2,13-19)24-14)21-17(23)20-11-15-3-5-16(6-4-15)22-7-9-25-10-8-22/h3-6,14H,7-13H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea?
1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea has a molecular weight of 361.51 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea is sourced from PubChem (CID 167820206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).