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

C17H21N3O2S — CID 111473384

IUPAC1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[4-(1,3-thiazol-2-yl)phenyl]urea
SMILESCC1(CO)CCCC1NC(=O)Nc1ccc(-c2nccs2)cc1
InChIInChI=1S/C17H21N3O2S/c1-17(11-21)8-2-3-14(17)20-16(22)19-13-6-4-12(5-7-13)15-18-9-10-23-15/h4-7,9-10,14,21H,2-3,8,11H2,1H3,(H2,19,20,22)
InChIKeyYJSDYZNJRXGGSP-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.48
Rot. Bonds4

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

1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[4-(1,3-thiazol-2-yl)phenyl]urea (PubChem CID 111473384) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[4-(1,3-thiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[4-(1,3-thiazol-2-yl)phenyl]urea
PubChem CID111473384
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[4-(1,3-thiazol-2-yl)phenyl]urea
SMILESCC1(CO)CCCC1NC(=O)Nc1ccc(-c2nccs2)cc1
InChIInChI=1S/C17H21N3O2S/c1-17(11-21)8-2-3-14(17)20-16(22)19-13-6-4-12(5-7-13)15-18-9-10-23-15/h4-7,9-10,14,21H,2-3,8,11H2,1H3,(H2,19,20,22)
InChIKeyYJSDYZNJRXGGSP-UHFFFAOYSA-N
XLogP3.48
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[4-(1,3-thiazol-2-yl)phenyl]urea?
The IUPAC name of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[4-(1,3-thiazol-2-yl)phenyl]urea (CID 111473384) is 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[4-(1,3-thiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[4-(1,3-thiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[4-(1,3-thiazol-2-yl)phenyl]urea is CC1(CO)CCCC1NC(=O)Nc1ccc(-c2nccs2)cc1.
What is the InChIKey of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[4-(1,3-thiazol-2-yl)phenyl]urea?
The InChIKey is YJSDYZNJRXGGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-17(11-21)8-2-3-14(17)20-16(22)19-13-6-4-12(5-7-13)15-18-9-10-23-15/h4-7,9-10,14,21H,2-3,8,11H2,1H3,(H2,19,20,22).
What are the key properties of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[4-(1,3-thiazol-2-yl)phenyl]urea?
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[4-(1,3-thiazol-2-yl)phenyl]urea has a molecular weight of 331.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[4-(1,3-thiazol-2-yl)phenyl]urea is sourced from PubChem (CID 111473384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).