1-methyl-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea

C16H21N3O2S — CID 95969002

IUPAC1-methyl-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCc1ccccc1OC[C@H](C)NC(=O)N(C)Cc1nccs1
InChIInChI=1S/C16H21N3O2S/c1-12-6-4-5-7-14(12)21-11-13(2)18-16(20)19(3)10-15-17-8-9-22-15/h4-9,13H,10-11H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyJVKQDARCHXXUQQ-ZDUSSCGKSA-N
MW319.43 g/mol
LogP3.06
Rot. Bonds6

About 1-methyl-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea

1-methyl-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea (PubChem CID 95969002) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-methyl-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea
PubChem CID95969002
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-methyl-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCc1ccccc1OC[C@H](C)NC(=O)N(C)Cc1nccs1
InChIInChI=1S/C16H21N3O2S/c1-12-6-4-5-7-14(12)21-11-13(2)18-16(20)19(3)10-15-17-8-9-22-15/h4-9,13H,10-11H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyJVKQDARCHXXUQQ-ZDUSSCGKSA-N
XLogP3.06
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea?
The IUPAC name of 1-methyl-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea (CID 95969002) is 1-methyl-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea is Cc1ccccc1OC[C@H](C)NC(=O)N(C)Cc1nccs1.
What is the InChIKey of 1-methyl-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea?
The InChIKey is JVKQDARCHXXUQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-12-6-4-5-7-14(12)21-11-13(2)18-16(20)19(3)10-15-17-8-9-22-15/h4-9,13H,10-11H2,1-3H3,(H,18,20)/t13-/m0/s1.
What are the key properties of 1-methyl-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea?
1-methyl-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea has a molecular weight of 319.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea is sourced from PubChem (CID 95969002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).