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

C15H17Cl2N3OS — CID 86855145

IUPAC3-[2-(2,6-dichlorophenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1nc(CN(C)C(=O)NCCc2c(Cl)cccc2Cl)cs1
InChIInChI=1S/C15H17Cl2N3OS/c1-10-19-11(9-22-10)8-20(2)15(21)18-7-6-12-13(16)4-3-5-14(12)17/h3-5,9H,6-8H2,1-2H3,(H,18,21)
InChIKeyZIGNNEPCTQQOMW-UHFFFAOYSA-N
MW358.29 g/mol
LogP4.14
Rot. Bonds5

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

3-[2-(2,6-dichlorophenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 86855145) has the molecular formula C15H17Cl2N3OS and a molecular weight of 358.29 g/mol. Its IUPAC name is 3-[2-(2,6-dichlorophenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-[2-(2,6-dichlorophenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
PubChem CID86855145
Molecular FormulaC15H17Cl2N3OS
Molecular Weight358.29 g/mol
Exact Mass357.05
IUPAC Name3-[2-(2,6-dichlorophenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1nc(CN(C)C(=O)NCCc2c(Cl)cccc2Cl)cs1
InChIInChI=1S/C15H17Cl2N3OS/c1-10-19-11(9-22-10)8-20(2)15(21)18-7-6-12-13(16)4-3-5-14(12)17/h3-5,9H,6-8H2,1-2H3,(H,18,21)
InChIKeyZIGNNEPCTQQOMW-UHFFFAOYSA-N
XLogP4.14
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-pyridin-3-ylethyl)urea
CID 86855084
3-(2-chlorophenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 47278023
3-[2-(2-chlorophenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420852
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 86856304
6-amino-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-2-carboxamide
CID 62160527
2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-N-propylpropanamide
CID 47455504
3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 71969304
2-hydroxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 47442970
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 60960976
3-[[4-(ethoxymethyl)phenyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 86855090
2-fluoro-6-hydroxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 104917136
5,6-dichloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 47442951

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dichlorophenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 3-[2-(2,6-dichlorophenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (CID 86855145) is 3-[2-(2,6-dichlorophenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 3-[2-(2,6-dichlorophenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 3-[2-(2,6-dichlorophenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is Cc1nc(CN(C)C(=O)NCCc2c(Cl)cccc2Cl)cs1.
What is the InChIKey of 3-[2-(2,6-dichlorophenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is ZIGNNEPCTQQOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3OS/c1-10-19-11(9-22-10)8-20(2)15(21)18-7-6-12-13(16)4-3-5-14(12)17/h3-5,9H,6-8H2,1-2H3,(H,18,21).
What are the key properties of 3-[2-(2,6-dichlorophenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
3-[2-(2,6-dichlorophenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 358.29 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dichlorophenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 86855145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).