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

C18H26N2S — CID 18557022

IUPAC1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea
SMILESCC(C)N(Cc1ccccc1)C(=S)N[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C18H26N2S/c1-13(2)20(12-14-6-4-3-5-7-14)18(21)19-17-11-15-8-9-16(17)10-15/h3-7,13,15-17H,8-12H2,1-2H3,(H,19,21)/t15-,16-,17+/m1/s1
InChIKeyVHFGOKGIOHVADT-ZACQAIPSSA-N
MW302.49 g/mol
LogP3.96
Rot. Bonds4

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

1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea (PubChem CID 18557022) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea.

Molecular Properties

Compound Name1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea
PubChem CID18557022
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea
SMILESCC(C)N(Cc1ccccc1)C(=S)N[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C18H26N2S/c1-13(2)20(12-14-6-4-3-5-7-14)18(21)19-17-11-15-8-9-16(17)10-15/h3-7,13,15-17H,8-12H2,1-2H3,(H,19,21)/t15-,16-,17+/m1/s1
InChIKeyVHFGOKGIOHVADT-ZACQAIPSSA-N
XLogP3.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
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

3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-phenyl-1-propan-2-ylthiourea
CID 50935646
1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea
CID 7858643
1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 7472003
2-[benzyl(methylsulfonyl)amino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 125057680
(1R,2R,4R)-N-[(2R)-1-phenylpropan-2-yl]bicyclo[2.2.1]heptan-2-amine
CID 98111949
1-benzyl-3-cyclopropyl-1-[(1R)-1-cyclopropylethyl]thiourea
CID 7944237
N'-benzyl-N-(2-bicyclo[2.2.1]heptanyl)-N'-methylpropane-1,3-diamine
CID 61308766
bis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+)
CID 172834720
1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 7859701
4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11936690
3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-1-(2-methylphenyl)thiourea
CID 7943565
3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea
CID 42913243

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea?
The IUPAC name of 1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea (CID 18557022) is 1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea.
What is the SMILES notation for 1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea?
The canonical SMILES for 1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea is CC(C)N(Cc1ccccc1)C(=S)N[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of 1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea?
The InChIKey is VHFGOKGIOHVADT-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H26N2S/c1-13(2)20(12-14-6-4-3-5-7-14)18(21)19-17-11-15-8-9-16(17)10-15/h3-7,13,15-17H,8-12H2,1-2H3,(H,19,21)/t15-,16-,17+/m1/s1.
What are the key properties of 1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea?
1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea has a molecular weight of 302.49 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-propan-2-ylthiourea is sourced from PubChem (CID 18557022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).