1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea

C15H22N2O2S — CID 91816850

IUPAC1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea
SMILESCOC1(CNC(=O)Nc2cccc(C)c2)CCSCC1
InChIInChI=1S/C15H22N2O2S/c1-12-4-3-5-13(10-12)17-14(18)16-11-15(19-2)6-8-20-9-7-15/h3-5,10H,6-9,11H2,1-2H3,(H2,16,17,18)
InChIKeyZKIZXIONQKQTIY-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.03
Rot. Bonds4

About 1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea

1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea (PubChem CID 91816850) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea
PubChem CID91816850
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea
SMILESCOC1(CNC(=O)Nc2cccc(C)c2)CCSCC1
InChIInChI=1S/C15H22N2O2S/c1-12-4-3-5-13(10-12)17-14(18)16-11-15(19-2)6-8-20-9-7-15/h3-5,10H,6-9,11H2,1-2H3,(H2,16,17,18)
InChIKeyZKIZXIONQKQTIY-UHFFFAOYSA-N
XLogP3.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 55137542
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1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea
CID 4524183
N-[(4-methoxythian-4-yl)methyl]-2-naphthalen-1-ylacetamide
CID 91816762
1-(3-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea
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CID 47122532
N'-(3-fluoro-4-methylphenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide
CID 97414772
1-[(1-methoxycyclobutyl)methyl]-3-(4-methyl-2-pyridinyl)urea
CID 75520786
1-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3-(3-methylphenyl)urea
CID 126852023
1-(3-aminophenyl)-3-[(3-methoxyoxolan-3-yl)methyl]urea
CID 104762349
1-(3-methylphenyl)-3-(2-methylprop-2-enyl)urea
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1-(2-amino-2-ethylbutyl)-3-(3-methylphenyl)urea
CID 113283188

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea (CID 91816850) is 1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea is COC1(CNC(=O)Nc2cccc(C)c2)CCSCC1.
What is the InChIKey of 1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea?
The InChIKey is ZKIZXIONQKQTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-12-4-3-5-13(10-12)17-14(18)16-11-15(19-2)6-8-20-9-7-15/h3-5,10H,6-9,11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea?
1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea has a molecular weight of 294.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 91816850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).