1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)propyl]urea

C18H22FN3OS — CID 97096561

IUPAC1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)propyl]urea
SMILESCC[C@H](NC(=O)N(Cc1ccccc1F)C1CCC1)c1nccs1
InChIInChI=1S/C18H22FN3OS/c1-2-16(17-20-10-11-24-17)21-18(23)22(14-7-5-8-14)12-13-6-3-4-9-15(13)19/h3-4,6,9-11,14,16H,2,5,7-8,12H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyJQTBKVZPNMBPCP-INIZCTEOSA-N
MW347.46 g/mol
LogP4.50
Rot. Bonds6

About 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)propyl]urea

1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)propyl]urea (PubChem CID 97096561) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)propyl]urea
PubChem CID97096561
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)propyl]urea
SMILESCC[C@H](NC(=O)N(Cc1ccccc1F)C1CCC1)c1nccs1
InChIInChI=1S/C18H22FN3OS/c1-2-16(17-20-10-11-24-17)21-18(23)22(14-7-5-8-14)12-13-6-3-4-9-15(13)19/h3-4,6,9-11,14,16H,2,5,7-8,12H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyJQTBKVZPNMBPCP-INIZCTEOSA-N
XLogP4.50
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)propyl]urea?
The IUPAC name of 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)propyl]urea (CID 97096561) is 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)propyl]urea.
What is the SMILES notation for 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)propyl]urea?
The canonical SMILES for 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)propyl]urea is CC[C@H](NC(=O)N(Cc1ccccc1F)C1CCC1)c1nccs1.
What is the InChIKey of 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)propyl]urea?
The InChIKey is JQTBKVZPNMBPCP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-2-16(17-20-10-11-24-17)21-18(23)22(14-7-5-8-14)12-13-6-3-4-9-15(13)19/h3-4,6,9-11,14,16H,2,5,7-8,12H2,1H3,(H,21,23)/t16-/m0/s1.
What are the key properties of 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)propyl]urea?
1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)propyl]urea has a molecular weight of 347.46 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)propyl]urea is sourced from PubChem (CID 97096561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).