1-(3-ethoxycyclobutyl)-3-phenylthiourea

C13H18N2OS — CID 105414637

IUPAC1-(3-ethoxycyclobutyl)-3-phenylthiourea
SMILESCCOC1CC(NC(=S)Nc2ccccc2)C1
InChIInChI=1S/C13H18N2OS/c1-2-16-12-8-11(9-12)15-13(17)14-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3,(H2,14,15,17)
InChIKeyJFQHDHSEPHKNBQ-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.54
Rot. Bonds4

About 1-(3-ethoxycyclobutyl)-3-phenylthiourea

1-(3-ethoxycyclobutyl)-3-phenylthiourea (PubChem CID 105414637) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-(3-ethoxycyclobutyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(3-ethoxycyclobutyl)-3-phenylthiourea
PubChem CID105414637
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-(3-ethoxycyclobutyl)-3-phenylthiourea
SMILESCCOC1CC(NC(=S)Nc2ccccc2)C1
InChIInChI=1S/C13H18N2OS/c1-2-16-12-8-11(9-12)15-13(17)14-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3,(H2,14,15,17)
InChIKeyJFQHDHSEPHKNBQ-UHFFFAOYSA-N
XLogP2.54
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethoxycyclobutyl)amino]-N-phenylacetamide
CID 103921112
1-phenyl-3-(4-propylcyclohexyl)thiourea
CID 115591592
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-(3-ethoxycyclobutyl)-3-[4-(2-methylpropanoyl)phenyl]urea
CID 154764124
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(phenylcarbamothioylamino)oxolan-2-yl]methyl acetate
CID 101089615
1-phenyl-3-(thian-4-yl)thiourea
CID 115599642
1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
CID 7389662
1-[(1R,5R)-8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 7389566
N-(3-ethoxycyclobutyl)-1H-indole-3-carboxamide
CID 102673960
1-cyclopropyl-3-(4-phenylphenyl)thiourea
CID 7942442
3-ethoxy-N-[(1S)-1-phenylethyl]cyclobutan-1-amine
CID 114987233
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxycyclobutyl)-3-phenylthiourea?
The IUPAC name of 1-(3-ethoxycyclobutyl)-3-phenylthiourea (CID 105414637) is 1-(3-ethoxycyclobutyl)-3-phenylthiourea.
What is the SMILES notation for 1-(3-ethoxycyclobutyl)-3-phenylthiourea?
The canonical SMILES for 1-(3-ethoxycyclobutyl)-3-phenylthiourea is CCOC1CC(NC(=S)Nc2ccccc2)C1.
What is the InChIKey of 1-(3-ethoxycyclobutyl)-3-phenylthiourea?
The InChIKey is JFQHDHSEPHKNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-2-16-12-8-11(9-12)15-13(17)14-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3,(H2,14,15,17).
What are the key properties of 1-(3-ethoxycyclobutyl)-3-phenylthiourea?
1-(3-ethoxycyclobutyl)-3-phenylthiourea has a molecular weight of 250.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxycyclobutyl)-3-phenylthiourea is sourced from PubChem (CID 105414637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).