3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea

C20H28N2O3S — CID 8677344

IUPAC3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=S)NC2CC2)cc1OC
InChIInChI=1S/C20H28N2O3S/c1-3-10-25-18-9-6-15(12-19(18)23-2)13-22(14-17-5-4-11-24-17)20(26)21-16-7-8-16/h3,6,9,12,16-17H,1,4-5,7-8,10-11,13-14H2,2H3,(H,21,26)/t17-/m0/s1
InChIKeyICNRPOKSSBPTQP-KRWDZBQOSA-N
MW376.52 g/mol
LogP3.28
Rot. Bonds9

About 3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea

3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 8677344) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID8677344
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=S)NC2CC2)cc1OC
InChIInChI=1S/C20H28N2O3S/c1-3-10-25-18-9-6-15(12-19(18)23-2)13-22(14-17-5-4-11-24-17)20(26)21-16-7-8-16/h3,6,9,12,16-17H,1,4-5,7-8,10-11,13-14H2,2H3,(H,21,26)/t17-/m0/s1
InChIKeyICNRPOKSSBPTQP-KRWDZBQOSA-N
XLogP3.28
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24678698
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 40986603
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 55455486
3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 17065543
5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 40986327
2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26084829
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 24678725
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 24678756
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2H-chromene-3-carboxamide
CID 24678766
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 24678704
N-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 24678740
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 24678773

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 8677344) is 3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=S)NC2CC2)cc1OC.
What is the InChIKey of 3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is ICNRPOKSSBPTQP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-3-10-25-18-9-6-15(12-19(18)23-2)13-22(14-17-5-4-11-24-17)20(26)21-16-7-8-16/h3,6,9,12,16-17H,1,4-5,7-8,10-11,13-14H2,2H3,(H,21,26)/t17-/m0/s1.
What are the key properties of 3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 376.52 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8677344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).