3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea

C17H24N2S — CID 50935646

IUPAC3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea
SMILESCC(C)N(C(=S)N[C@H]1C[C@@H]2CC[C@H]1C2)c1ccccc1
InChIInChI=1S/C17H24N2S/c1-12(2)19(15-6-4-3-5-7-15)17(20)18-16-11-13-8-9-14(16)10-13/h3-7,12-14,16H,8-11H2,1-2H3,(H,18,20)/t13-,14+,16+/m1/s1
InChIKeyDKHHYTUZTUVUMX-YCPHGPKFSA-N
MW288.46 g/mol
LogP3.96
Rot. Bonds3

About 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea

3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea (PubChem CID 50935646) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea.

Molecular Properties

Compound Name3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea
PubChem CID50935646
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea
SMILESCC(C)N(C(=S)N[C@H]1C[C@@H]2CC[C@H]1C2)c1ccccc1
InChIInChI=1S/C17H24N2S/c1-12(2)19(15-6-4-3-5-7-15)17(20)18-16-11-13-8-9-14(16)10-13/h3-7,12-14,16H,8-11H2,1-2H3,(H,18,20)/t13-,14+,16+/m1/s1
InChIKeyDKHHYTUZTUVUMX-YCPHGPKFSA-N
XLogP3.96
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 ≤ 53.96
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

1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea
CID 18557022
(2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 11898286
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 131841924
(2R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 7333372
(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 124721533
1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea
CID 7858643
3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-1-(2-methylphenyl)thiourea
CID 7943565
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
CID 129377418
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 1338021
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6980977
1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 7472003

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea?
The IUPAC name of 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea (CID 50935646) is 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea.
What is the SMILES notation for 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea?
The canonical SMILES for 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea is CC(C)N(C(=S)N[C@H]1C[C@@H]2CC[C@H]1C2)c1ccccc1.
What is the InChIKey of 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea?
The InChIKey is DKHHYTUZTUVUMX-YCPHGPKFSA-N. The full InChI is InChI=1S/C17H24N2S/c1-12(2)19(15-6-4-3-5-7-15)17(20)18-16-11-13-8-9-14(16)10-13/h3-7,12-14,16H,8-11H2,1-2H3,(H,18,20)/t13-,14+,16+/m1/s1.
What are the key properties of 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea?
3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea has a molecular weight of 288.46 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea is sourced from PubChem (CID 50935646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).