1-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea

C19H21N3O3S — CID 49471359

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea
SMILESCc1cc(N2CCSCC2)ccc1NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21N3O3S/c1-13-10-15(22-6-8-26-9-7-22)3-4-16(13)21-19(23)20-14-2-5-17-18(11-14)25-12-24-17/h2-5,10-11H,6-9,12H2,1H3,(H2,20,21,23)
InChIKeyUXYZYOWOSHAUKM-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.92
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea

1-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea (PubChem CID 49471359) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea
PubChem CID49471359
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea
SMILESCc1cc(N2CCSCC2)ccc1NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21N3O3S/c1-13-10-15(22-6-8-26-9-7-22)3-4-16(13)21-19(23)20-14-2-5-17-18(11-14)25-12-24-17/h2-5,10-11H,6-9,12H2,1H3,(H2,20,21,23)
InChIKeyUXYZYOWOSHAUKM-UHFFFAOYSA-N
XLogP3.92
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 42157747
2-methylsulfanyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)acetamide
CID 49365274
4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111704
N-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide
CID 108516432
4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid
CID 108893705
4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 113113297
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea
CID 6465931
1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)urea
CID 17378932
N-(1,3-benzodioxol-5-yl)-N'-(2,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967844
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea
CID 48741053
1-(1,3-benzodioxol-5-yl)-3-(2-propan-2-ylphenyl)urea
CID 17375783

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea (CID 49471359) is 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea is Cc1cc(N2CCSCC2)ccc1NC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea?
The InChIKey is UXYZYOWOSHAUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-13-10-15(22-6-8-26-9-7-22)3-4-16(13)21-19(23)20-14-2-5-17-18(11-14)25-12-24-17/h2-5,10-11H,6-9,12H2,1H3,(H2,20,21,23).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea has a molecular weight of 371.46 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea is sourced from PubChem (CID 49471359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).