1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea

C15H17N3O3S2 — CID 72931092

IUPAC1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
SMILESCSCc1nc(CNC(=O)Nc2cc3c(cc2C)OCO3)cs1
InChIInChI=1S/C15H17N3O3S2/c1-9-3-12-13(21-8-20-12)4-11(9)18-15(19)16-5-10-6-23-14(17-10)7-22-2/h3-4,6H,5,7-8H2,1-2H3,(H2,16,18,19)
InChIKeyZVMFCJSUVLTMPC-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.36
Rot. Bonds5

About 1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea

1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea (PubChem CID 72931092) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
PubChem CID72931092
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Name1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
SMILESCSCc1nc(CNC(=O)Nc2cc3c(cc2C)OCO3)cs1
InChIInChI=1S/C15H17N3O3S2/c1-9-3-12-13(21-8-20-12)4-11(9)18-15(19)16-5-10-6-23-14(17-10)7-22-2/h3-4,6H,5,7-8H2,1-2H3,(H2,16,18,19)
InChIKeyZVMFCJSUVLTMPC-UHFFFAOYSA-N
XLogP3.36
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea with MolForge

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Related Compounds

1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 125444687
1-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 118786049
2-(1,3-benzodioxol-5-yl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]acetamide
CID 91777318
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea
CID 74231193
1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 74248536
1-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)urea
CID 118766097
2-(dimethylamino)-2-(2-methylphenyl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]acetamide
CID 72859862
1-(4-methylphenyl)-3-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]urea
CID 72887007
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 47044607
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115164154
2-(dimethylamino)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 75519038
1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 72874267

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea?
The IUPAC name of 1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea (CID 72931092) is 1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea.
What is the SMILES notation for 1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea?
The canonical SMILES for 1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea is CSCc1nc(CNC(=O)Nc2cc3c(cc2C)OCO3)cs1.
What is the InChIKey of 1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea?
The InChIKey is ZVMFCJSUVLTMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-9-3-12-13(21-8-20-12)4-11(9)18-15(19)16-5-10-6-23-14(17-10)7-22-2/h3-4,6H,5,7-8H2,1-2H3,(H2,16,18,19).
What are the key properties of 1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea?
1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea has a molecular weight of 351.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea is sourced from PubChem (CID 72931092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).