1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea

C17H22N2O2S — CID 98309854

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1COc2ccccc2O1)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H22N2O2S/c22-17(19-14-8-11-5-6-12(14)7-11)18-9-13-10-20-15-3-1-2-4-16(15)21-13/h1-4,11-14H,5-10H2,(H2,18,19,22)/t11-,12-,13+,14-/m0/s1
InChIKeyGRGQVGNDBSEXTN-FQUUOJAGSA-N
MW318.44 g/mol
LogP2.48
Rot. Bonds3

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea (PubChem CID 98309854) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
PubChem CID98309854
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1COc2ccccc2O1)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H22N2O2S/c22-17(19-14-8-11-5-6-12(14)7-11)18-9-13-10-20-15-3-1-2-4-16(15)21-13/h1-4,11-14H,5-10H2,(H2,18,19,22)/t11-,12-,13+,14-/m0/s1
InChIKeyGRGQVGNDBSEXTN-FQUUOJAGSA-N
XLogP2.48
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 98293704
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N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-(2-methylcyclohexyl)oxamide
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1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea (CID 98309854) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea is S=C(NC[C@@H]1COc2ccccc2O1)N[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea?
The InChIKey is GRGQVGNDBSEXTN-FQUUOJAGSA-N. The full InChI is InChI=1S/C17H22N2O2S/c22-17(19-14-8-11-5-6-12(14)7-11)18-9-13-10-20-15-3-1-2-4-16(15)21-13/h1-4,11-14H,5-10H2,(H2,18,19,22)/t11-,12-,13+,14-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea has a molecular weight of 318.44 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea is sourced from PubChem (CID 98309854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).