3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-1-(2-methylphenyl)thiourea

C17H24N2S — CID 7943565

IUPAC3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-1-(2-methylphenyl)thiourea
SMILESCCN(C(=S)N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1C
InChIInChI=1S/C17H24N2S/c1-3-19(16-7-5-4-6-12(16)2)17(20)18-15-11-13-8-9-14(15)10-13/h4-7,13-15H,3,8-11H2,1-2H3,(H,18,20)/t13-,14-,15+/m0/s1
InChIKeyLPYYFQXISCWLHN-SOUVJXGZSA-N
MW288.46 g/mol
LogP3.88
Rot. Bonds3

About 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-1-(2-methylphenyl)thiourea

3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-1-(2-methylphenyl)thiourea (PubChem CID 7943565) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-1-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-1-(2-methylphenyl)thiourea
PubChem CID7943565
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-1-(2-methylphenyl)thiourea
SMILESCCN(C(=S)N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1C
InChIInChI=1S/C17H24N2S/c1-3-19(16-7-5-4-6-12(16)2)17(20)18-15-11-13-8-9-14(15)10-13/h4-7,13-15H,3,8-11H2,1-2H3,(H,18,20)/t13-,14-,15+/m0/s1
InChIKeyLPYYFQXISCWLHN-SOUVJXGZSA-N
XLogP3.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea
CID 50935646
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 124833918
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-methylbenzamide
CID 958830
1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea
CID 18557022
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 6959125
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 6547549
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 21213993
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98168412
1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea
CID 7858643
(1S,2R,4S)-N-(2-methylphenyl)bicyclo[2.2.1]heptan-2-amine
CID 124526668
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetamide
CID 1263998

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-1-(2-methylphenyl)thiourea?
The IUPAC name of 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-1-(2-methylphenyl)thiourea (CID 7943565) is 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-1-(2-methylphenyl)thiourea.
What is the SMILES notation for 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-1-(2-methylphenyl)thiourea?
The canonical SMILES for 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-1-(2-methylphenyl)thiourea is CCN(C(=S)N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1C.
What is the InChIKey of 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-1-(2-methylphenyl)thiourea?
The InChIKey is LPYYFQXISCWLHN-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H24N2S/c1-3-19(16-7-5-4-6-12(16)2)17(20)18-15-11-13-8-9-14(15)10-13/h4-7,13-15H,3,8-11H2,1-2H3,(H,18,20)/t13-,14-,15+/m0/s1.
What are the key properties of 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-1-(2-methylphenyl)thiourea?
3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-1-(2-methylphenyl)thiourea has a molecular weight of 288.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-1-(2-methylphenyl)thiourea is sourced from PubChem (CID 7943565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).