1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea

C16H19N3O2S — CID 111108844

IUPAC1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
SMILESCCc1nc(CNC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cs1
InChIInChI=1S/C16H19N3O2S/c1-2-14-18-11(9-22-14)8-17-16(21)19-15-12-6-4-3-5-10(12)7-13(15)20/h3-6,9,13,15,20H,2,7-8H2,1H3,(H2,17,19,21)/t13-,15+/m0/s1
InChIKeyGXPXHPXVEAMJJZ-DZGCQCFKSA-N
MW317.41 g/mol
LogP2.16
Rot. Bonds4

About 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea

1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea (PubChem CID 111108844) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea.

Molecular Properties

Compound Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
PubChem CID111108844
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
SMILESCCc1nc(CNC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cs1
InChIInChI=1S/C16H19N3O2S/c1-2-14-18-11(9-22-14)8-17-16(21)19-15-12-6-4-3-5-10(12)7-13(15)20/h3-6,9,13,15,20H,2,7-8H2,1H3,(H2,17,19,21)/t13-,15+/m0/s1
InChIKeyGXPXHPXVEAMJJZ-DZGCQCFKSA-N
XLogP2.16
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
The IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea (CID 111108844) is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea.
What is the SMILES notation for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
The canonical SMILES for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea is CCc1nc(CNC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cs1.
What is the InChIKey of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
The InChIKey is GXPXHPXVEAMJJZ-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-2-14-18-11(9-22-14)8-17-16(21)19-15-12-6-4-3-5-10(12)7-13(15)20/h3-6,9,13,15,20H,2,7-8H2,1H3,(H2,17,19,21)/t13-,15+/m0/s1.
What are the key properties of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea has a molecular weight of 317.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea is sourced from PubChem (CID 111108844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).