3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea

C16H22N2O2S — CID 7945176

IUPAC3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
SMILESCCCN(C[C@@H]1COc2ccccc2O1)C(=S)NC1CC1
InChIInChI=1S/C16H22N2O2S/c1-2-9-18(16(21)17-12-7-8-12)10-13-11-19-14-5-3-4-6-15(14)20-13/h3-6,12-13H,2,7-11H2,1H3,(H,17,21)/t13-/m1/s1
InChIKeyAYQBACNZXVMHDP-CYBMUJFWSA-N
MW306.43 g/mol
LogP2.58
Rot. Bonds5

About 3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea

3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea (PubChem CID 7945176) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea.

Molecular Properties

Compound Name3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
PubChem CID7945176
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
SMILESCCCN(C[C@@H]1COc2ccccc2O1)C(=S)NC1CC1
InChIInChI=1S/C16H22N2O2S/c1-2-9-18(16(21)17-12-7-8-12)10-13-11-19-14-5-3-4-6-15(14)20-13/h3-6,12-13H,2,7-11H2,1H3,(H,17,21)/t13-/m1/s1
InChIKeyAYQBACNZXVMHDP-CYBMUJFWSA-N
XLogP2.58
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 8789132
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-phenoxyphenyl)-1-propylthiourea
CID 41071633
3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 8789170
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea
CID 8787298
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea
CID 8787293
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylacetamide;hydrochloride
CID 119268330
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-phenylthiourea
CID 934671
2-cyclopentyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylacetamide
CID 112793656
3-cyclopropyl-1,1-dipropylthiourea
CID 19653025
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylpropanamide;hydrochloride
CID 119268328
1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
CID 7944367
(4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxo-N-propylimidazolidine-4-carboxamide
CID 97098697

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea?
The IUPAC name of 3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea (CID 7945176) is 3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea.
What is the SMILES notation for 3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea?
The canonical SMILES for 3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea is CCCN(C[C@@H]1COc2ccccc2O1)C(=S)NC1CC1.
What is the InChIKey of 3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea?
The InChIKey is AYQBACNZXVMHDP-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-2-9-18(16(21)17-12-7-8-12)10-13-11-19-14-5-3-4-6-15(14)20-13/h3-6,12-13H,2,7-11H2,1H3,(H,17,21)/t13-/m1/s1.
What are the key properties of 3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea?
3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea has a molecular weight of 306.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea is sourced from PubChem (CID 7945176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).