1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]urea

C18H23N3O2S — CID 111636920

IUPAC1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]urea
SMILESCc1csc(-c2cccc(NC(=O)NC3CCCCC3CO)c2)n1
InChIInChI=1S/C18H23N3O2S/c1-12-11-24-17(19-12)13-6-4-7-15(9-13)20-18(23)21-16-8-3-2-5-14(16)10-22/h4,6-7,9,11,14,16,22H,2-3,5,8,10H2,1H3,(H2,20,21,23)
InChIKeyQXAPQEABCJVKGW-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.79
Rot. Bonds4

About 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]urea

1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]urea (PubChem CID 111636920) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]urea
PubChem CID111636920
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]urea
SMILESCc1csc(-c2cccc(NC(=O)NC3CCCCC3CO)c2)n1
InChIInChI=1S/C18H23N3O2S/c1-12-11-24-17(19-12)13-6-4-7-15(9-13)20-18(23)21-16-8-3-2-5-14(16)10-22/h4,6-7,9,11,14,16,22H,2-3,5,8,10H2,1H3,(H2,20,21,23)
InChIKeyQXAPQEABCJVKGW-UHFFFAOYSA-N
XLogP3.79
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]urea?
The IUPAC name of 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]urea (CID 111636920) is 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]urea is Cc1csc(-c2cccc(NC(=O)NC3CCCCC3CO)c2)n1.
What is the InChIKey of 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]urea?
The InChIKey is QXAPQEABCJVKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12-11-24-17(19-12)13-6-4-7-15(9-13)20-18(23)21-16-8-3-2-5-14(16)10-22/h4,6-7,9,11,14,16,22H,2-3,5,8,10H2,1H3,(H2,20,21,23).
What are the key properties of 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]urea?
1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]urea has a molecular weight of 345.47 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]urea is sourced from PubChem (CID 111636920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).