1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea

C14H20N2OS — CID 115878721

IUPAC1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea
SMILESCN(CC1CCOCC1)C(=S)Nc1ccccc1
InChIInChI=1S/C14H20N2OS/c1-16(11-12-7-9-17-10-8-12)14(18)15-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,15,18)
InChIKeyAXVMHCORVIXZMT-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.74
Rot. Bonds3

About 1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea

1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea (PubChem CID 115878721) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea
PubChem CID115878721
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea
SMILESCN(CC1CCOCC1)C(=S)Nc1ccccc1
InChIInChI=1S/C14H20N2OS/c1-16(11-12-7-9-17-10-8-12)14(18)15-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,15,18)
InChIKeyAXVMHCORVIXZMT-UHFFFAOYSA-N
XLogP2.74
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.74
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

1-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)urea
CID 110875739
N-methyl-N-(oxan-4-ylmethyl)-2-phenylacetamide
CID 110752415
N-methyl-N-(oxan-4-ylmethyl)-2,2-diphenylacetamide
CID 110752410
2-(oxan-4-yl)-N-phenylacetamide
CID 110856528
3-(2-bromophenyl)-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91905253
3-(2,6-dimethylphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91905258
1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea
CID 7386005
1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 91905230
(2R)-2-amino-N-methyl-N-(oxan-4-ylmethyl)-2-phenylacetamide
CID 63706468
benzyl N-methyl-N-(oxan-4-ylmethyl)carbamate
CID 110752436
N-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide
CID 107030011
1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea
CID 3350664

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea?
The IUPAC name of 1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea (CID 115878721) is 1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea.
What is the SMILES notation for 1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea?
The canonical SMILES for 1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea is CN(CC1CCOCC1)C(=S)Nc1ccccc1.
What is the InChIKey of 1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea?
The InChIKey is AXVMHCORVIXZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-16(11-12-7-9-17-10-8-12)14(18)15-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,15,18).
What are the key properties of 1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea?
1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea has a molecular weight of 264.39 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea is sourced from PubChem (CID 115878721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).