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

C23H28N2S — CID 7858643

IUPAC1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea
SMILESS=C(N[C@@H]1C[C@H]2CC[C@H]1C2)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H28N2S/c26-23(24-22-16-20-11-12-21(22)15-20)25(17-19-9-5-2-6-10-19)14-13-18-7-3-1-4-8-18/h1-10,20-22H,11-17H2,(H,24,26)/t20-,21-,22+/m0/s1
InChIKeyBEBGIKYDQVWKDR-FDFHNCONSA-N
MW364.56 g/mol
LogP4.79
Rot. Bonds6

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

1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea (PubChem CID 7858643) has the molecular formula C23H28N2S and a molecular weight of 364.56 g/mol. Its IUPAC name is 1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea
PubChem CID7858643
Molecular FormulaC23H28N2S
Molecular Weight364.56 g/mol
Exact Mass364.20
IUPAC Name1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea
SMILESS=C(N[C@@H]1C[C@H]2CC[C@H]1C2)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H28N2S/c26-23(24-22-16-20-11-12-21(22)15-20)25(17-19-9-5-2-6-10-19)14-13-18-7-3-1-4-8-18/h1-10,20-22H,11-17H2,(H,24,26)/t20-,21-,22+/m0/s1
InChIKeyBEBGIKYDQVWKDR-FDFHNCONSA-N
XLogP4.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 54.79
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
1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea
CID 2470828
1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 7472003
(1S,4R)-N-(2-phenylethyl)bicyclo[2.2.1]heptan-2-amine
CID 59101629
1-benzyl-1,3-bis(2-phenylethyl)thiourea
CID 7941441
(2R)-N-(2-phenylethyl)bicyclo[2.2.1]heptan-2-amine
CID 102451232
3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea
CID 50935646
1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 7859701
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea
CID 7027975
N'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine
CID 61308766
2-[benzyl(methylsulfonyl)amino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 125057680

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea?
The IUPAC name of 1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea (CID 7858643) is 1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea?
The canonical SMILES for 1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea is S=C(N[C@@H]1C[C@H]2CC[C@H]1C2)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea?
The InChIKey is BEBGIKYDQVWKDR-FDFHNCONSA-N. The full InChI is InChI=1S/C23H28N2S/c26-23(24-22-16-20-11-12-21(22)15-20)25(17-19-9-5-2-6-10-19)14-13-18-7-3-1-4-8-18/h1-10,20-22H,11-17H2,(H,24,26)/t20-,21-,22+/m0/s1.
What are the key properties of 1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea?
1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea has a molecular weight of 364.56 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea is sourced from PubChem (CID 7858643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).