1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

C18H23N3O2S — CID 71922589

IUPAC1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncc(CNC(=O)N(CCCO)C2CCc3ccccc32)s1
InChIInChI=1S/C18H23N3O2S/c1-13-19-11-15(24-13)12-20-18(23)21(9-4-10-22)17-8-7-14-5-2-3-6-16(14)17/h2-3,5-6,11,17,22H,4,7-10,12H2,1H3,(H,20,23)
InChIKeyNRXQRTNKPDNXJM-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.03
Rot. Bonds6

About 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 71922589) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID71922589
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncc(CNC(=O)N(CCCO)C2CCc3ccccc32)s1
InChIInChI=1S/C18H23N3O2S/c1-13-19-11-15(24-13)12-20-18(23)21(9-4-10-22)17-8-7-14-5-2-3-6-16(14)17/h2-3,5-6,11,17,22H,4,7-10,12H2,1H3,(H,20,23)
InChIKeyNRXQRTNKPDNXJM-UHFFFAOYSA-N
XLogP3.03
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (CID 71922589) is 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is Cc1ncc(CNC(=O)N(CCCO)C2CCc3ccccc32)s1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is NRXQRTNKPDNXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13-19-11-15(24-13)12-20-18(23)21(9-4-10-22)17-8-7-14-5-2-3-6-16(14)17/h2-3,5-6,11,17,22H,4,7-10,12H2,1H3,(H,20,23).
What are the key properties of 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 345.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 71922589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).