1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea

C13H18N2O4S — CID 108892990

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H18N2O4S/c1-10-2-4-12(5-3-10)19-9-14-13(16)15-11-6-7-20(17,18)8-11/h2-5,11H,6-9H2,1H3,(H2,14,15,16)
InChIKeyBKSIPUQAZMPSKS-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.82
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea

1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea (PubChem CID 108892990) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea
PubChem CID108892990
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H18N2O4S/c1-10-2-4-12(5-3-10)19-9-14-13(16)15-11-6-7-20(17,18)8-11/h2-5,11H,6-9H2,1H3,(H2,14,15,16)
InChIKeyBKSIPUQAZMPSKS-UHFFFAOYSA-N
XLogP0.82
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890802
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea
CID 94026963
1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(4-methylphenyl)ethenyl]urea
CID 108907370
tert-butyl 4-[(4-methylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate
CID 108893156
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 42654840
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
2-(2,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16544779
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878
1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 63924316

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea (CID 108892990) is 1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea is Cc1ccc(OCNC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea?
The InChIKey is BKSIPUQAZMPSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-2-4-12(5-3-10)19-9-14-13(16)15-11-6-7-20(17,18)8-11/h2-5,11H,6-9H2,1H3,(H2,14,15,16).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea?
1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea has a molecular weight of 298.36 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea is sourced from PubChem (CID 108892990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).