1-(2-phenylmethoxyethyl)-3-(thian-4-yl)urea

C15H22N2O2S — CID 71981654

IUPAC1-(2-phenylmethoxyethyl)-3-(thian-4-yl)urea
SMILESO=C(NCCOCc1ccccc1)NC1CCSCC1
InChIInChI=1S/C15H22N2O2S/c18-15(17-14-6-10-20-11-7-14)16-8-9-19-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H2,16,17,18)
InChIKeyIRPJVQBOLXQMRV-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.40
Rot. Bonds6

About 1-(2-phenylmethoxyethyl)-3-(thian-4-yl)urea

1-(2-phenylmethoxyethyl)-3-(thian-4-yl)urea (PubChem CID 71981654) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-(2-phenylmethoxyethyl)-3-(thian-4-yl)urea.

Molecular Properties

Compound Name1-(2-phenylmethoxyethyl)-3-(thian-4-yl)urea
PubChem CID71981654
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-(2-phenylmethoxyethyl)-3-(thian-4-yl)urea
SMILESO=C(NCCOCc1ccccc1)NC1CCSCC1
InChIInChI=1S/C15H22N2O2S/c18-15(17-14-6-10-20-11-7-14)16-8-9-19-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H2,16,17,18)
InChIKeyIRPJVQBOLXQMRV-UHFFFAOYSA-N
XLogP2.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R)-2-methylcyclopropyl]-3-(2-phenylmethoxyethyl)urea
CID 96831919
1-(4-hydroxycyclohexyl)-3-[2-(2-phenylethoxy)ethyl]urea
CID 75407560
1-phenyl-3-(2-phenylmethoxyethyl)urea
CID 56923115
1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea
CID 51081517
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2-phenylmethoxyethyl)urea
CID 111619157
2-phenylmethoxyethyl N-cyclopropylcarbamate
CID 141440519
N-(2-phenylmethoxyethyl)piperidine-4-carboxamide
CID 89441554
benzyl N-(1,1-dioxothian-4-yl)carbamate;benzyl N-(thian-4-yl)carbamate
CID 161051736
1-cyclopropyl-3-(4-phenylbutyl)urea
CID 108887631
1-methyl-3-(3-phenylmethoxypropyl)urea
CID 47127496
N-(cyclopropylmethyl)-2-phenylmethoxyethanamine
CID 62566316
N-(2-phenylmethoxyethyl)-2-[(3R)-pyrrolidin-3-yl]acetamide
CID 99624808

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylmethoxyethyl)-3-(thian-4-yl)urea?
The IUPAC name of 1-(2-phenylmethoxyethyl)-3-(thian-4-yl)urea (CID 71981654) is 1-(2-phenylmethoxyethyl)-3-(thian-4-yl)urea.
What is the SMILES notation for 1-(2-phenylmethoxyethyl)-3-(thian-4-yl)urea?
The canonical SMILES for 1-(2-phenylmethoxyethyl)-3-(thian-4-yl)urea is O=C(NCCOCc1ccccc1)NC1CCSCC1.
What is the InChIKey of 1-(2-phenylmethoxyethyl)-3-(thian-4-yl)urea?
The InChIKey is IRPJVQBOLXQMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c18-15(17-14-6-10-20-11-7-14)16-8-9-19-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H2,16,17,18).
What are the key properties of 1-(2-phenylmethoxyethyl)-3-(thian-4-yl)urea?
1-(2-phenylmethoxyethyl)-3-(thian-4-yl)urea has a molecular weight of 294.42 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylmethoxyethyl)-3-(thian-4-yl)urea is sourced from PubChem (CID 71981654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).