1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea

C18H23N3O2S — CID 111483109

IUPAC1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea
SMILESCc1nc(CNC(=O)NCC2(O)CCCc3ccccc32)sc1C
InChIInChI=1S/C18H23N3O2S/c1-12-13(2)24-16(21-12)10-19-17(22)20-11-18(23)9-5-7-14-6-3-4-8-15(14)18/h3-4,6,8,23H,5,7,9-11H2,1-2H3,(H2,19,20,22)
InChIKeyUSGCSCPEAJBKBD-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.78
Rot. Bonds4

About 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea (PubChem CID 111483109) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea
PubChem CID111483109
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea
SMILESCc1nc(CNC(=O)NCC2(O)CCCc3ccccc32)sc1C
InChIInChI=1S/C18H23N3O2S/c1-12-13(2)24-16(21-12)10-19-17(22)20-11-18(23)9-5-7-14-6-3-4-8-15(14)18/h3-4,6,8,23H,5,7,9-11H2,1-2H3,(H2,19,20,22)
InChIKeyUSGCSCPEAJBKBD-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea?
The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea (CID 111483109) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea is Cc1nc(CNC(=O)NCC2(O)CCCc3ccccc32)sc1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea?
The InChIKey is USGCSCPEAJBKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12-13(2)24-16(21-12)10-19-17(22)20-11-18(23)9-5-7-14-6-3-4-8-15(14)18/h3-4,6,8,23H,5,7,9-11H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea?
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea has a molecular weight of 345.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea is sourced from PubChem (CID 111483109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).