1-[2-(methylsulfanylmethyl)phenyl]-3-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]urea

C18H28N2O2S — CID 129398671

IUPAC1-[2-(methylsulfanylmethyl)phenyl]-3-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]urea
SMILESCSCc1ccccc1NC(=O)NC[C@@H]1CCCO[C@H]1C(C)C
InChIInChI=1S/C18H28N2O2S/c1-13(2)17-14(8-6-10-22-17)11-19-18(21)20-16-9-5-4-7-15(16)12-23-3/h4-5,7,9,13-14,17H,6,8,10-12H2,1-3H3,(H2,19,20,21)/t14-,17-/m0/s1
InChIKeyZAVGSYCWDZQNPL-YOEHRIQHSA-N
MW336.50 g/mol
LogP4.12
Rot. Bonds6

About 1-[2-(methylsulfanylmethyl)phenyl]-3-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]urea

1-[2-(methylsulfanylmethyl)phenyl]-3-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]urea (PubChem CID 129398671) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-[2-(methylsulfanylmethyl)phenyl]-3-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-(methylsulfanylmethyl)phenyl]-3-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]urea
PubChem CID129398671
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name1-[2-(methylsulfanylmethyl)phenyl]-3-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]urea
SMILESCSCc1ccccc1NC(=O)NC[C@@H]1CCCO[C@H]1C(C)C
InChIInChI=1S/C18H28N2O2S/c1-13(2)17-14(8-6-10-22-17)11-19-18(21)20-16-9-5-4-7-15(16)12-23-3/h4-5,7,9,13-14,17H,6,8,10-12H2,1-3H3,(H2,19,20,21)/t14-,17-/m0/s1
InChIKeyZAVGSYCWDZQNPL-YOEHRIQHSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylsulfanylmethyl)phenyl]-3-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]urea?
The IUPAC name of 1-[2-(methylsulfanylmethyl)phenyl]-3-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]urea (CID 129398671) is 1-[2-(methylsulfanylmethyl)phenyl]-3-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]urea.
What is the SMILES notation for 1-[2-(methylsulfanylmethyl)phenyl]-3-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]urea?
The canonical SMILES for 1-[2-(methylsulfanylmethyl)phenyl]-3-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]urea is CSCc1ccccc1NC(=O)NC[C@@H]1CCCO[C@H]1C(C)C.
What is the InChIKey of 1-[2-(methylsulfanylmethyl)phenyl]-3-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]urea?
The InChIKey is ZAVGSYCWDZQNPL-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-13(2)17-14(8-6-10-22-17)11-19-18(21)20-16-9-5-4-7-15(16)12-23-3/h4-5,7,9,13-14,17H,6,8,10-12H2,1-3H3,(H2,19,20,21)/t14-,17-/m0/s1.
What are the key properties of 1-[2-(methylsulfanylmethyl)phenyl]-3-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]urea?
1-[2-(methylsulfanylmethyl)phenyl]-3-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]urea has a molecular weight of 336.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylsulfanylmethyl)phenyl]-3-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]urea is sourced from PubChem (CID 129398671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).