1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

C14H15ClFN3OS — CID 56793527

IUPAC1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncc(CNC(=O)NC(C)c2ccc(F)cc2Cl)s1
InChIInChI=1S/C14H15ClFN3OS/c1-8(12-4-3-10(16)5-13(12)15)19-14(20)18-7-11-6-17-9(2)21-11/h3-6,8H,7H2,1-2H3,(H2,18,19,20)
InChIKeyNUCCRBMPCGQUEH-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.80
Rot. Bonds4

About 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 56793527) has the molecular formula C14H15ClFN3OS and a molecular weight of 327.81 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID56793527
Molecular FormulaC14H15ClFN3OS
Molecular Weight327.81 g/mol
Exact Mass327.06
IUPAC Name1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncc(CNC(=O)NC(C)c2ccc(F)cc2Cl)s1
InChIInChI=1S/C14H15ClFN3OS/c1-8(12-4-3-10(16)5-13(12)15)19-14(20)18-7-11-6-17-9(2)21-11/h3-6,8H,7H2,1-2H3,(H2,18,19,20)
InChIKeyNUCCRBMPCGQUEH-UHFFFAOYSA-N
XLogP3.80
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (CID 56793527) is 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is Cc1ncc(CNC(=O)NC(C)c2ccc(F)cc2Cl)s1.
What is the InChIKey of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is NUCCRBMPCGQUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3OS/c1-8(12-4-3-10(16)5-13(12)15)19-14(20)18-7-11-6-17-9(2)21-11/h3-6,8H,7H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 327.81 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 56793527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).