3-[(R)-(4-tert-butyl-1,3-thiazol-2-yl)-phenylmethyl]-1-(2-hydroxyethyl)-1-methylurea

C18H25N3O2S — CID 97332000

IUPAC3-[(R)-(4-tert-butyl-1,3-thiazol-2-yl)-phenylmethyl]-1-(2-hydroxyethyl)-1-methylurea
SMILESCN(CCO)C(=O)N[C@H](c1ccccc1)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C18H25N3O2S/c1-18(2,3)14-12-24-16(19-14)15(13-8-6-5-7-9-13)20-17(23)21(4)10-11-22/h5-9,12,15,22H,10-11H2,1-4H3,(H,20,23)/t15-/m1/s1
InChIKeyNHBNQBZKWZYZKK-OAHLLOKOSA-N
MW347.48 g/mol
LogP3.16
Rot. Bonds5

About 3-[(R)-(4-tert-butyl-1,3-thiazol-2-yl)-phenylmethyl]-1-(2-hydroxyethyl)-1-methylurea

3-[(R)-(4-tert-butyl-1,3-thiazol-2-yl)-phenylmethyl]-1-(2-hydroxyethyl)-1-methylurea (PubChem CID 97332000) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 3-[(R)-(4-tert-butyl-1,3-thiazol-2-yl)-phenylmethyl]-1-(2-hydroxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-[(R)-(4-tert-butyl-1,3-thiazol-2-yl)-phenylmethyl]-1-(2-hydroxyethyl)-1-methylurea
PubChem CID97332000
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name3-[(R)-(4-tert-butyl-1,3-thiazol-2-yl)-phenylmethyl]-1-(2-hydroxyethyl)-1-methylurea
SMILESCN(CCO)C(=O)N[C@H](c1ccccc1)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C18H25N3O2S/c1-18(2,3)14-12-24-16(19-14)15(13-8-6-5-7-9-13)20-17(23)21(4)10-11-22/h5-9,12,15,22H,10-11H2,1-4H3,(H,20,23)/t15-/m1/s1
InChIKeyNHBNQBZKWZYZKK-OAHLLOKOSA-N
XLogP3.16
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(4-tert-butyl-1,3-thiazol-2-yl)-phenylmethyl]-1-(2-hydroxyethyl)-1-methylurea?
The IUPAC name of 3-[(R)-(4-tert-butyl-1,3-thiazol-2-yl)-phenylmethyl]-1-(2-hydroxyethyl)-1-methylurea (CID 97332000) is 3-[(R)-(4-tert-butyl-1,3-thiazol-2-yl)-phenylmethyl]-1-(2-hydroxyethyl)-1-methylurea.
What is the SMILES notation for 3-[(R)-(4-tert-butyl-1,3-thiazol-2-yl)-phenylmethyl]-1-(2-hydroxyethyl)-1-methylurea?
The canonical SMILES for 3-[(R)-(4-tert-butyl-1,3-thiazol-2-yl)-phenylmethyl]-1-(2-hydroxyethyl)-1-methylurea is CN(CCO)C(=O)N[C@H](c1ccccc1)c1nc(C(C)(C)C)cs1.
What is the InChIKey of 3-[(R)-(4-tert-butyl-1,3-thiazol-2-yl)-phenylmethyl]-1-(2-hydroxyethyl)-1-methylurea?
The InChIKey is NHBNQBZKWZYZKK-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-18(2,3)14-12-24-16(19-14)15(13-8-6-5-7-9-13)20-17(23)21(4)10-11-22/h5-9,12,15,22H,10-11H2,1-4H3,(H,20,23)/t15-/m1/s1.
What are the key properties of 3-[(R)-(4-tert-butyl-1,3-thiazol-2-yl)-phenylmethyl]-1-(2-hydroxyethyl)-1-methylurea?
3-[(R)-(4-tert-butyl-1,3-thiazol-2-yl)-phenylmethyl]-1-(2-hydroxyethyl)-1-methylurea has a molecular weight of 347.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(4-tert-butyl-1,3-thiazol-2-yl)-phenylmethyl]-1-(2-hydroxyethyl)-1-methylurea is sourced from PubChem (CID 97332000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).