1-(4-methyl-1,3-thiazol-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea

C15H19N3O2S — CID 108880217

IUPAC1-(4-methyl-1,3-thiazol-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCc1csc(NC(=O)NCOc2c(C)ccc(C)c2C)n1
InChIInChI=1S/C15H19N3O2S/c1-9-5-6-10(2)13(12(9)4)20-8-16-14(19)18-15-17-11(3)7-21-15/h5-7H,8H2,1-4H3,(H2,16,17,18,19)
InChIKeyQBWYFSKLCXNREE-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.53
Rot. Bonds4

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

1-(4-methyl-1,3-thiazol-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea (PubChem CID 108880217) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-(4-methyl-1,3-thiazol-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(4-methyl-1,3-thiazol-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
PubChem CID108880217
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-(4-methyl-1,3-thiazol-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCc1csc(NC(=O)NCOc2c(C)ccc(C)c2C)n1
InChIInChI=1S/C15H19N3O2S/c1-9-5-6-10(2)13(12(9)4)20-8-16-14(19)18-15-17-11(3)7-21-15/h5-7H,8H2,1-4H3,(H2,16,17,18,19)
InChIKeyQBWYFSKLCXNREE-UHFFFAOYSA-N
XLogP3.53
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-methyl-1,3-thiazol-2-yl)-3-[(4-propylphenoxy)methyl]urea
CID 108879471
1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880431
1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880185
1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)urea
CID 47194043
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 111119318
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 108891338
1-[3-(2-methylpropoxy)propyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 47194230
1-tert-butyl-3-(4-methyl-1,3-thiazol-2-yl)urea;ethane
CID 143608747
1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 108891596
1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880426
2-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325098
1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880371

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-thiazol-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The IUPAC name of 1-(4-methyl-1,3-thiazol-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea (CID 108880217) is 1-(4-methyl-1,3-thiazol-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(4-methyl-1,3-thiazol-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The canonical SMILES for 1-(4-methyl-1,3-thiazol-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea is Cc1csc(NC(=O)NCOc2c(C)ccc(C)c2C)n1.
What is the InChIKey of 1-(4-methyl-1,3-thiazol-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The InChIKey is QBWYFSKLCXNREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-9-5-6-10(2)13(12(9)4)20-8-16-14(19)18-15-17-11(3)7-21-15/h5-7H,8H2,1-4H3,(H2,16,17,18,19).
What are the key properties of 1-(4-methyl-1,3-thiazol-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
1-(4-methyl-1,3-thiazol-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea has a molecular weight of 305.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-thiazol-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea is sourced from PubChem (CID 108880217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).