1-[2-(3,5-dimethylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

C16H21N3OS — CID 75422040

IUPAC1-[2-(3,5-dimethylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1cc(C)cc(CCNC(=O)NCc2cnc(C)s2)c1
InChIInChI=1S/C16H21N3OS/c1-11-6-12(2)8-14(7-11)4-5-17-16(20)19-10-15-9-18-13(3)21-15/h6-9H,4-5,10H2,1-3H3,(H2,17,19,20)
InChIKeyXZMOEDNQRPNVCL-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.11
Rot. Bonds5

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

1-[2-(3,5-dimethylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 75422040) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID75422040
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[2-(3,5-dimethylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1cc(C)cc(CCNC(=O)NCc2cnc(C)s2)c1
InChIInChI=1S/C16H21N3OS/c1-11-6-12(2)8-14(7-11)4-5-17-16(20)19-10-15-9-18-13(3)21-15/h6-9H,4-5,10H2,1-3H3,(H2,17,19,20)
InChIKeyXZMOEDNQRPNVCL-UHFFFAOYSA-N
XLogP3.11
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (CID 75422040) is 1-[2-(3,5-dimethylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is Cc1cc(C)cc(CCNC(=O)NCc2cnc(C)s2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is XZMOEDNQRPNVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11-6-12(2)8-14(7-11)4-5-17-16(20)19-10-15-9-18-13(3)21-15/h6-9H,4-5,10H2,1-3H3,(H2,17,19,20).
What are the key properties of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
1-[2-(3,5-dimethylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 303.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 75422040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).