1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]thiourea

C17H24N2O2S — CID 98844769

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]thiourea
SMILESOC[C@H](Cc1ccc(O)cc1)NC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H24N2O2S/c20-10-14(8-11-2-5-15(21)6-3-11)18-17(22)19-16-9-12-1-4-13(16)7-12/h2-3,5-6,12-14,16,20-21H,1,4,7-10H2,(H2,18,19,22)/t12-,13-,14-,16+/m0/s1
InChIKeyUNPWXFFUDYDRND-RZLSGREXSA-N
MW320.46 g/mol
LogP1.95
Rot. Bonds5

About 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]thiourea

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]thiourea (PubChem CID 98844769) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]thiourea
PubChem CID98844769
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]thiourea
SMILESOC[C@H](Cc1ccc(O)cc1)NC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H24N2O2S/c20-10-14(8-11-2-5-15(21)6-3-11)18-17(22)19-16-9-12-1-4-13(16)7-12/h2-3,5-6,12-14,16,20-21H,1,4,7-10H2,(H2,18,19,22)/t12-,13-,14-,16+/m0/s1
InChIKeyUNPWXFFUDYDRND-RZLSGREXSA-N
XLogP1.95
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 98387969
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083131
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083134
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
CID 135933849
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
2-(2-bicyclo[2.2.1]heptanyl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 63261025
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-pyridin-4-ylthiourea
CID 125044957
(2S)-2-amino-N-(2-bicyclo[2.2.1]heptanyl)-3-phenylpropanamide
CID 78995761
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 11934685
4-[3-hydroxy-2-(iodoamino)propyl]phenol
CID 88639035
1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 21174598

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]thiourea?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]thiourea (CID 98844769) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]thiourea.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]thiourea?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]thiourea is OC[C@H](Cc1ccc(O)cc1)NC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]thiourea?
The InChIKey is UNPWXFFUDYDRND-RZLSGREXSA-N. The full InChI is InChI=1S/C17H24N2O2S/c20-10-14(8-11-2-5-15(21)6-3-11)18-17(22)19-16-9-12-1-4-13(16)7-12/h2-3,5-6,12-14,16,20-21H,1,4,7-10H2,(H2,18,19,22)/t12-,13-,14-,16+/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]thiourea?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]thiourea has a molecular weight of 320.46 g/mol, XLogP of 1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]thiourea is sourced from PubChem (CID 98844769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).