3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea

C18H26N2OS — CID 42913243

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea
SMILESCCOc1ccc(CN(C)C(=S)NC2CC3CCC2C3)cc1
InChIInChI=1S/C18H26N2OS/c1-3-21-16-8-5-13(6-9-16)12-20(2)18(22)19-17-11-14-4-7-15(17)10-14/h5-6,8-9,14-15,17H,3-4,7,10-12H2,1-2H3,(H,19,22)
InChIKeyYGMORZHJFDBGKQ-UHFFFAOYSA-N
MW318.49 g/mol
LogP3.58
Rot. Bonds5

About 3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea

3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea (PubChem CID 42913243) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea
PubChem CID42913243
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea
SMILESCCOc1ccc(CN(C)C(=S)NC2CC3CCC2C3)cc1
InChIInChI=1S/C18H26N2OS/c1-3-21-16-8-5-13(6-9-16)12-20(2)18(22)19-17-11-14-4-7-15(17)10-14/h5-6,8-9,14-15,17H,3-4,7,10-12H2,1-2H3,(H,19,22)
InChIKeyYGMORZHJFDBGKQ-UHFFFAOYSA-N
XLogP3.58
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide
CID 98736172
1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 2803409
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]acetamide
CID 98340039
1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea
CID 8680251
1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea
CID 18557022
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea
CID 100593582
N-(2-bicyclo[2.2.1]heptanyl)-4-ethoxybenzenesulfonamide
CID 4297774
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683458
1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea
CID 4666510
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 98232142
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 3142639
(2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1311473

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea (CID 42913243) is 3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea is CCOc1ccc(CN(C)C(=S)NC2CC3CCC2C3)cc1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea?
The InChIKey is YGMORZHJFDBGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-3-21-16-8-5-13(6-9-16)12-20(2)18(22)19-17-11-14-4-7-15(17)10-14/h5-6,8-9,14-15,17H,3-4,7,10-12H2,1-2H3,(H,19,22).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea?
3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea has a molecular weight of 318.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 42913243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).