1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-(quinolin-4-ylmethyl)urea

C17H23N3OS — CID 97109220

IUPAC1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-(quinolin-4-ylmethyl)urea
SMILESCC[C@H](CSC)N(C)C(=O)NCc1ccnc2ccccc12
InChIInChI=1S/C17H23N3OS/c1-4-14(12-22-3)20(2)17(21)19-11-13-9-10-18-16-8-6-5-7-15(13)16/h5-10,14H,4,11-12H2,1-3H3,(H,19,21)/t14-/m1/s1
InChIKeyDIJSJMLNULFXBL-CQSZACIVSA-N
MW317.46 g/mol
LogP3.52
Rot. Bonds6

About 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-(quinolin-4-ylmethyl)urea

1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-(quinolin-4-ylmethyl)urea (PubChem CID 97109220) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-(quinolin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-(quinolin-4-ylmethyl)urea
PubChem CID97109220
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-(quinolin-4-ylmethyl)urea
SMILESCC[C@H](CSC)N(C)C(=O)NCc1ccnc2ccccc12
InChIInChI=1S/C17H23N3OS/c1-4-14(12-22-3)20(2)17(21)19-11-13-9-10-18-16-8-6-5-7-15(13)16/h5-10,14H,4,11-12H2,1-3H3,(H,19,21)/t14-/m1/s1
InChIKeyDIJSJMLNULFXBL-CQSZACIVSA-N
XLogP3.52
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-hydroxyethyl(methyl)amino]-N-(quinolin-4-ylmethyl)acetamide
CID 91795310
N,N-dimethyl-2-(quinolin-4-ylmethylamino)acetamide
CID 63850713
N-(quinolin-4-ylmethyl)ethanamine
CID 58978367
4-methoxy-N-(quinolin-4-ylmethyl)benzamide
CID 110734220
2-(2-methoxyphenoxy)-N-(quinolin-4-ylmethyl)acetamide
CID 71979334
1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea
CID 126425796
2-methyl-2-(quinolin-4-ylmethylamino)butanoic acid
CID 79791371
4-methyl-3-(quinolin-4-ylmethylamino)pentan-2-one
CID 143524850
2-(3-methylphenyl)-N-(quinolin-4-ylmethyl)acetamide
CID 110734253
2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
CID 112657921
3-ethyl-N-(quinolin-4-ylmethyl)pentan-2-amine
CID 63852270
methyl 2-(quinolin-4-ylmethylamino)propanoate
CID 55251614

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-(quinolin-4-ylmethyl)urea?
The IUPAC name of 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-(quinolin-4-ylmethyl)urea (CID 97109220) is 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-(quinolin-4-ylmethyl)urea.
What is the SMILES notation for 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-(quinolin-4-ylmethyl)urea?
The canonical SMILES for 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-(quinolin-4-ylmethyl)urea is CC[C@H](CSC)N(C)C(=O)NCc1ccnc2ccccc12.
What is the InChIKey of 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-(quinolin-4-ylmethyl)urea?
The InChIKey is DIJSJMLNULFXBL-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-4-14(12-22-3)20(2)17(21)19-11-13-9-10-18-16-8-6-5-7-15(13)16/h5-10,14H,4,11-12H2,1-3H3,(H,19,21)/t14-/m1/s1.
What are the key properties of 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-(quinolin-4-ylmethyl)urea?
1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-(quinolin-4-ylmethyl)urea has a molecular weight of 317.46 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-(quinolin-4-ylmethyl)urea is sourced from PubChem (CID 97109220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).