3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea

C21H25N3O3S — CID 8530919

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25N3O3S/c1-23(14-16-2-5-18(6-3-16)24-8-10-25-11-9-24)21(28)22-13-17-4-7-19-20(12-17)27-15-26-19/h2-7,12H,8-11,13-15H2,1H3,(H,22,28)
InChIKeyLBNWFKYKGIXKLU-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.76
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea

3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea (PubChem CID 8530919) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea
PubChem CID8530919
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25N3O3S/c1-23(14-16-2-5-18(6-3-16)24-8-10-25-11-9-24)21(28)22-13-17-4-7-19-20(12-17)27-15-26-19/h2-7,12H,8-11,13-15H2,1H3,(H,22,28)
InChIKeyLBNWFKYKGIXKLU-UHFFFAOYSA-N
XLogP2.76
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline
CID 755929
1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 8530762
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 7944515
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]thiourea
CID 9214601
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 26972753
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-morpholin-4-yl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791497
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea
CID 8676777
1-methyl-3-(2-methylphenyl)-1-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 8530780
3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea
CID 7942600
3-(2-fluorophenyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 8530785
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea (CID 8530919) is 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea is CN(Cc1ccc(N2CCOCC2)cc1)C(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea?
The InChIKey is LBNWFKYKGIXKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-23(14-16-2-5-18(6-3-16)24-8-10-25-11-9-24)21(28)22-13-17-4-7-19-20(12-17)27-15-26-19/h2-7,12H,8-11,13-15H2,1H3,(H,22,28).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea?
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea has a molecular weight of 399.52 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea is sourced from PubChem (CID 8530919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).