1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea

C18H28N2O2S — CID 124607773

IUPAC1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea
SMILESCc1c(CSC(C)C)cccc1NC(=O)NC[C@@H]1CCCOC1
InChIInChI=1S/C18H28N2O2S/c1-13(2)23-12-16-7-4-8-17(14(16)3)20-18(21)19-10-15-6-5-9-22-11-15/h4,7-8,13,15H,5-6,9-12H2,1-3H3,(H2,19,20,21)/t15-/m0/s1
InChIKeyGJYLXYRNHVPQIU-HNNXBMFYSA-N
MW336.50 g/mol
LogP4.18
Rot. Bonds6

About 1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea

1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea (PubChem CID 124607773) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea
PubChem CID124607773
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea
SMILESCc1c(CSC(C)C)cccc1NC(=O)NC[C@@H]1CCCOC1
InChIInChI=1S/C18H28N2O2S/c1-13(2)23-12-16-7-4-8-17(14(16)3)20-18(21)19-10-15-6-5-9-22-11-15/h4,7-8,13,15H,5-6,9-12H2,1-3H3,(H2,19,20,21)/t15-/m0/s1
InChIKeyGJYLXYRNHVPQIU-HNNXBMFYSA-N
XLogP4.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
CID 111475333
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 119333784
3-methyl-N-[4-methyl-3-[[(3S)-oxan-3-yl]methylcarbamoylamino]phenyl]butanamide
CID 126440793
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide
CID 119333778
N-[2-methyl-3-(oxan-3-ylmethylamino)phenyl]propanamide
CID 63739677
1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
CID 111926596
1-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 125173472
1-(4-fluoro-3-methylphenyl)-3-(oxan-3-ylmethyl)urea
CID 118790983
1-[2-(ethoxymethyl)phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 94198923
1-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119333795
1-methyl-3-(oxan-3-ylmethyl)urea
CID 115588448
2-methyl-3-(oxan-3-ylmethylamino)benzenesulfonamide
CID 55242224

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea?
The IUPAC name of 1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea (CID 124607773) is 1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea.
What is the SMILES notation for 1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea?
The canonical SMILES for 1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea is Cc1c(CSC(C)C)cccc1NC(=O)NC[C@@H]1CCCOC1.
What is the InChIKey of 1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea?
The InChIKey is GJYLXYRNHVPQIU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-13(2)23-12-16-7-4-8-17(14(16)3)20-18(21)19-10-15-6-5-9-22-11-15/h4,7-8,13,15H,5-6,9-12H2,1-3H3,(H2,19,20,21)/t15-/m0/s1.
What are the key properties of 1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea?
1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea has a molecular weight of 336.50 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea is sourced from PubChem (CID 124607773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).