1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea

C15H22N2O4S — CID 94026963

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea
SMILESO=C(NCCCCOc1ccccc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O4S/c18-15(17-13-8-11-22(19,20)12-13)16-9-4-5-10-21-14-6-2-1-3-7-14/h1-3,6-7,13H,4-5,8-12H2,(H2,16,17,18)/t13-/m1/s1
InChIKeyXMOUQBAMWHXWDS-CYBMUJFWSA-N
MW326.42 g/mol
LogP1.33
Rot. Bonds7

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea

1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea (PubChem CID 94026963) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea
PubChem CID94026963
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea
SMILESO=C(NCCCCOc1ccccc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O4S/c18-15(17-13-8-11-22(19,20)12-13)16-9-4-5-10-21-14-6-2-1-3-7-14/h1-3,6-7,13H,4-5,8-12H2,(H2,16,17,18)/t13-/m1/s1
InChIKeyXMOUQBAMWHXWDS-CYBMUJFWSA-N
XLogP1.33
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)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

1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea
CID 51081517
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
CID 51522467
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)urea
CID 47016194
1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea
CID 131962718
3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea
CID 94017294
1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea
CID 98559377
3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111273215
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890802
1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea
CID 108892990
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 94017520
2-[2-[(1,1-dioxothiolan-3-yl)carbamoylamino]ethoxy]acetic acid
CID 79464186

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea (CID 94026963) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea is O=C(NCCCCOc1ccccc1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea?
The InChIKey is XMOUQBAMWHXWDS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N2O4S/c18-15(17-13-8-11-22(19,20)12-13)16-9-4-5-10-21-14-6-2-1-3-7-14/h1-3,6-7,13H,4-5,8-12H2,(H2,16,17,18)/t13-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea has a molecular weight of 326.42 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea is sourced from PubChem (CID 94026963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).