1-[3-(3-methylphenoxy)propyl]-3-[(1R)-1-thiophen-2-ylethyl]urea

C17H22N2O2S — CID 36974850

IUPAC1-[3-(3-methylphenoxy)propyl]-3-[(1R)-1-thiophen-2-ylethyl]urea
SMILESCc1cccc(OCCCNC(=O)N[C@H](C)c2cccs2)c1
InChIInChI=1S/C17H22N2O2S/c1-13-6-3-7-15(12-13)21-10-5-9-18-17(20)19-14(2)16-8-4-11-22-16/h3-4,6-8,11-12,14H,5,9-10H2,1-2H3,(H2,18,19,20)/t14-/m1/s1
InChIKeyHVPRDWLEDLXYPH-CQSZACIVSA-N
MW318.44 g/mol
LogP3.89
Rot. Bonds7

About 1-[3-(3-methylphenoxy)propyl]-3-[(1R)-1-thiophen-2-ylethyl]urea

1-[3-(3-methylphenoxy)propyl]-3-[(1R)-1-thiophen-2-ylethyl]urea (PubChem CID 36974850) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[3-(3-methylphenoxy)propyl]-3-[(1R)-1-thiophen-2-ylethyl]urea.

Molecular Properties

Compound Name1-[3-(3-methylphenoxy)propyl]-3-[(1R)-1-thiophen-2-ylethyl]urea
PubChem CID36974850
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-[3-(3-methylphenoxy)propyl]-3-[(1R)-1-thiophen-2-ylethyl]urea
SMILESCc1cccc(OCCCNC(=O)N[C@H](C)c2cccs2)c1
InChIInChI=1S/C17H22N2O2S/c1-13-6-3-7-15(12-13)21-10-5-9-18-17(20)19-14(2)16-8-4-11-22-16/h3-4,6-8,11-12,14H,5,9-10H2,1-2H3,(H2,18,19,20)/t14-/m1/s1
InChIKeyHVPRDWLEDLXYPH-CQSZACIVSA-N
XLogP3.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.89
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-[2-(4-ethoxyphenoxy)ethyl]-3-(1-thiophen-2-ylethyl)urea
CID 42924663
3-acetamido-N-[3-(3-methylphenoxy)propyl]-3-thiophen-2-ylpropanamide
CID 46690393
2-[2-(3-methylphenoxy)ethylamino]-1-thiophen-2-ylethanol
CID 55012484
2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid
CID 104686244
2-(3-methylphenoxy)-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 9051743
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
N-[2-(3-methylphenoxy)ethyl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8868659
(2R)-2-(carbamoylamino)-3-methyl-N-[3-(3-methylphenoxy)propyl]butanamide
CID 35888216
1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-3-[(1R)-1-thiophen-2-ylethyl]urea
CID 94029464
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8864787
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine
CID 111502375
ethyl 2-[2-(3-methylphenoxy)ethylcarbamoylamino]acetate
CID 47110276

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylphenoxy)propyl]-3-[(1R)-1-thiophen-2-ylethyl]urea?
The IUPAC name of 1-[3-(3-methylphenoxy)propyl]-3-[(1R)-1-thiophen-2-ylethyl]urea (CID 36974850) is 1-[3-(3-methylphenoxy)propyl]-3-[(1R)-1-thiophen-2-ylethyl]urea.
What is the SMILES notation for 1-[3-(3-methylphenoxy)propyl]-3-[(1R)-1-thiophen-2-ylethyl]urea?
The canonical SMILES for 1-[3-(3-methylphenoxy)propyl]-3-[(1R)-1-thiophen-2-ylethyl]urea is Cc1cccc(OCCCNC(=O)N[C@H](C)c2cccs2)c1.
What is the InChIKey of 1-[3-(3-methylphenoxy)propyl]-3-[(1R)-1-thiophen-2-ylethyl]urea?
The InChIKey is HVPRDWLEDLXYPH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-13-6-3-7-15(12-13)21-10-5-9-18-17(20)19-14(2)16-8-4-11-22-16/h3-4,6-8,11-12,14H,5,9-10H2,1-2H3,(H2,18,19,20)/t14-/m1/s1.
What are the key properties of 1-[3-(3-methylphenoxy)propyl]-3-[(1R)-1-thiophen-2-ylethyl]urea?
1-[3-(3-methylphenoxy)propyl]-3-[(1R)-1-thiophen-2-ylethyl]urea has a molecular weight of 318.44 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylphenoxy)propyl]-3-[(1R)-1-thiophen-2-ylethyl]urea is sourced from PubChem (CID 36974850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).