1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea

C20H21N3O3S — CID 10022853

IUPAC1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea
SMILESCNC(=O)NCc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIInChI=1S/C20H21N3O3S/c1-21-20(24)22-12-17-23-18(13-4-8-15(25-2)9-5-13)19(27-17)14-6-10-16(26-3)11-7-14/h4-11H,12H2,1-3H3,(H2,21,22,24)
InChIKeyKSGKTSBGSVDRRB-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.92
Rot. Bonds6

About 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea

1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea (PubChem CID 10022853) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea
PubChem CID10022853
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea
SMILESCNC(=O)NCc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIInChI=1S/C20H21N3O3S/c1-21-20(24)22-12-17-23-18(13-4-8-15(25-2)9-5-13)19(27-17)14-6-10-16(26-3)11-7-14/h4-11H,12H2,1-3H3,(H2,21,22,24)
InChIKeyKSGKTSBGSVDRRB-UHFFFAOYSA-N
XLogP3.92
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea?
The IUPAC name of 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea (CID 10022853) is 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea?
The canonical SMILES for 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea is CNC(=O)NCc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1.
What is the InChIKey of 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea?
The InChIKey is KSGKTSBGSVDRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-21-20(24)22-12-17-23-18(13-4-8-15(25-2)9-5-13)19(27-17)14-6-10-16(26-3)11-7-14/h4-11H,12H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea?
1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea has a molecular weight of 383.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea is sourced from PubChem (CID 10022853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).