1-(2-methylquinolin-5-yl)-3-[(3S)-thiolan-3-yl]urea

C15H17N3OS — CID 97443734

IUPAC1-(2-methylquinolin-5-yl)-3-[(3S)-thiolan-3-yl]urea
SMILESCc1ccc2c(NC(=O)N[C@H]3CCSC3)cccc2n1
InChIInChI=1S/C15H17N3OS/c1-10-5-6-12-13(16-10)3-2-4-14(12)18-15(19)17-11-7-8-20-9-11/h2-6,11H,7-9H2,1H3,(H2,17,18,19)/t11-/m0/s1
InChIKeyFAGGVKWJLBOTMB-NSHDSACASA-N
MW287.39 g/mol
LogP3.17
Rot. Bonds2

About 1-(2-methylquinolin-5-yl)-3-[(3S)-thiolan-3-yl]urea

1-(2-methylquinolin-5-yl)-3-[(3S)-thiolan-3-yl]urea (PubChem CID 97443734) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 1-(2-methylquinolin-5-yl)-3-[(3S)-thiolan-3-yl]urea.

Molecular Properties

Compound Name1-(2-methylquinolin-5-yl)-3-[(3S)-thiolan-3-yl]urea
PubChem CID97443734
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name1-(2-methylquinolin-5-yl)-3-[(3S)-thiolan-3-yl]urea
SMILESCc1ccc2c(NC(=O)N[C@H]3CCSC3)cccc2n1
InChIInChI=1S/C15H17N3OS/c1-10-5-6-12-13(16-10)3-2-4-14(12)18-15(19)17-11-7-8-20-9-11/h2-6,11H,7-9H2,1H3,(H2,17,18,19)/t11-/m0/s1
InChIKeyFAGGVKWJLBOTMB-NSHDSACASA-N
XLogP3.17
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylquinolin-5-yl)-3-[(3S)-thiolan-3-yl]urea?
The IUPAC name of 1-(2-methylquinolin-5-yl)-3-[(3S)-thiolan-3-yl]urea (CID 97443734) is 1-(2-methylquinolin-5-yl)-3-[(3S)-thiolan-3-yl]urea.
What is the SMILES notation for 1-(2-methylquinolin-5-yl)-3-[(3S)-thiolan-3-yl]urea?
The canonical SMILES for 1-(2-methylquinolin-5-yl)-3-[(3S)-thiolan-3-yl]urea is Cc1ccc2c(NC(=O)N[C@H]3CCSC3)cccc2n1.
What is the InChIKey of 1-(2-methylquinolin-5-yl)-3-[(3S)-thiolan-3-yl]urea?
The InChIKey is FAGGVKWJLBOTMB-NSHDSACASA-N. The full InChI is InChI=1S/C15H17N3OS/c1-10-5-6-12-13(16-10)3-2-4-14(12)18-15(19)17-11-7-8-20-9-11/h2-6,11H,7-9H2,1H3,(H2,17,18,19)/t11-/m0/s1.
What are the key properties of 1-(2-methylquinolin-5-yl)-3-[(3S)-thiolan-3-yl]urea?
1-(2-methylquinolin-5-yl)-3-[(3S)-thiolan-3-yl]urea has a molecular weight of 287.39 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylquinolin-5-yl)-3-[(3S)-thiolan-3-yl]urea is sourced from PubChem (CID 97443734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).