1-[4-[(R)-methylsulfinyl]phenyl]-3-(quinolin-6-ylmethyl)urea

C18H17N3O2S — CID 124626677

IUPAC1-[4-[(R)-methylsulfinyl]phenyl]-3-(quinolin-6-ylmethyl)urea
SMILESC[S@@](=O)c1ccc(NC(=O)NCc2ccc3ncccc3c2)cc1
InChIInChI=1S/C18H17N3O2S/c1-24(23)16-7-5-15(6-8-16)21-18(22)20-12-13-4-9-17-14(11-13)3-2-10-19-17/h2-11H,12H2,1H3,(H2,20,21,22)/t24-/m1/s1
InChIKeyVMUVGNIFUQIBMQ-XMMPIXPASA-N
MW339.42 g/mol
LogP3.29
Rot. Bonds4

About 1-[4-[(R)-methylsulfinyl]phenyl]-3-(quinolin-6-ylmethyl)urea

1-[4-[(R)-methylsulfinyl]phenyl]-3-(quinolin-6-ylmethyl)urea (PubChem CID 124626677) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-[4-[(R)-methylsulfinyl]phenyl]-3-(quinolin-6-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(R)-methylsulfinyl]phenyl]-3-(quinolin-6-ylmethyl)urea
PubChem CID124626677
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name1-[4-[(R)-methylsulfinyl]phenyl]-3-(quinolin-6-ylmethyl)urea
SMILESC[S@@](=O)c1ccc(NC(=O)NCc2ccc3ncccc3c2)cc1
InChIInChI=1S/C18H17N3O2S/c1-24(23)16-7-5-15(6-8-16)21-18(22)20-12-13-4-9-17-14(11-13)3-2-10-19-17/h2-11H,12H2,1H3,(H2,20,21,22)/t24-/m1/s1
InChIKeyVMUVGNIFUQIBMQ-XMMPIXPASA-N
XLogP3.29
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-N-(quinolin-6-ylmethyl)propanamide
CID 110470774
1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-quinolin-6-ylethyl)urea
CID 67053039
2-methyl-N-(quinolin-6-ylmethyl)benzamide
CID 110472091
1-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-3-(quinolin-6-ylmethyl)urea
CID 124627250
2-(hydroxymethyl)-2-(quinolin-6-ylmethylamino)propane-1,3-diol
CID 107850850
4-methylsulfonyl-N-(quinolin-6-ylmethyl)piperazine-1-carboxamide
CID 136538713
2,3-dimethyl-3-(quinolin-6-ylmethylamino)butan-2-ol
CID 104881406
N,N'-di(quinolin-6-yl)propanediamide
CID 2837594
1-[[(2S)-4-methylmorpholin-2-yl]methyl]-3-(quinolin-6-ylmethyl)urea
CID 99840657
3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-(quinolin-6-ylmethyl)propanamide
CID 42291978
1-methyl-4-phenyl-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide
CID 118792538
1-quinolin-4-yl-3-quinolin-6-ylurea
CID 18475500

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(R)-methylsulfinyl]phenyl]-3-(quinolin-6-ylmethyl)urea?
The IUPAC name of 1-[4-[(R)-methylsulfinyl]phenyl]-3-(quinolin-6-ylmethyl)urea (CID 124626677) is 1-[4-[(R)-methylsulfinyl]phenyl]-3-(quinolin-6-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(R)-methylsulfinyl]phenyl]-3-(quinolin-6-ylmethyl)urea?
The canonical SMILES for 1-[4-[(R)-methylsulfinyl]phenyl]-3-(quinolin-6-ylmethyl)urea is C[S@@](=O)c1ccc(NC(=O)NCc2ccc3ncccc3c2)cc1.
What is the InChIKey of 1-[4-[(R)-methylsulfinyl]phenyl]-3-(quinolin-6-ylmethyl)urea?
The InChIKey is VMUVGNIFUQIBMQ-XMMPIXPASA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-24(23)16-7-5-15(6-8-16)21-18(22)20-12-13-4-9-17-14(11-13)3-2-10-19-17/h2-11H,12H2,1H3,(H2,20,21,22)/t24-/m1/s1.
What are the key properties of 1-[4-[(R)-methylsulfinyl]phenyl]-3-(quinolin-6-ylmethyl)urea?
1-[4-[(R)-methylsulfinyl]phenyl]-3-(quinolin-6-ylmethyl)urea has a molecular weight of 339.42 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(R)-methylsulfinyl]phenyl]-3-(quinolin-6-ylmethyl)urea is sourced from PubChem (CID 124626677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).