1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea

C17H26N2O2S — CID 94587170

IUPAC1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1cccc(COC[C@H]2CCCCO2)c1
InChIInChI=1S/C17H26N2O2S/c1-13(2)18-17(22)19-15-7-5-6-14(10-15)11-20-12-16-8-3-4-9-21-16/h5-7,10,13,16H,3-4,8-9,11-12H2,1-2H3,(H2,18,19,22)/t16-/m1/s1
InChIKeyNKFOIERCNXIBJG-MRXNPFEDSA-N
MW322.47 g/mol
LogP3.47
Rot. Bonds6

About 1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea

1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea (PubChem CID 94587170) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea
PubChem CID94587170
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1cccc(COC[C@H]2CCCCO2)c1
InChIInChI=1S/C17H26N2O2S/c1-13(2)18-17(22)19-15-7-5-6-14(10-15)11-20-12-16-8-3-4-9-21-16/h5-7,10,13,16H,3-4,8-9,11-12H2,1-2H3,(H2,18,19,22)/t16-/m1/s1
InChIKeyNKFOIERCNXIBJG-MRXNPFEDSA-N
XLogP3.47
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N'-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]oxamide
CID 96562652
(2S)-N-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]oxolane-2-carboxamide
CID 94111035
N-(3-chlorophenyl)-2-[3-(oxan-2-ylmethoxymethyl)anilino]propanamide
CID 55913856
1-[(2R)-2-(dimethylamino)propyl]-3-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]urea
CID 95760194
2,6-dimethyl-N-[3-(oxan-2-ylmethoxymethyl)phenyl]morpholine-4-carboxamide
CID 51118883
(2R)-2-[(2S)-2-hydroxypropyl]-N-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]pyrrolidine-1-carboxamide
CID 124855855
N-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-1,2-oxazole-3-carboxamide
CID 97011567
N-[3-(oxan-2-ylmethoxymethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 71935210
4-acetyl-N-[3-(oxan-2-ylmethoxymethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 47066120
1-[1-[2-(difluoromethoxy)phenyl]propyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea
CID 55818929
1-[3-(oxan-2-ylmethoxymethyl)phenyl]-3-(thiophen-3-ylmethyl)urea
CID 102556165
1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea
CID 55820598

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea (CID 94587170) is 1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1cccc(COC[C@H]2CCCCO2)c1.
What is the InChIKey of 1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea?
The InChIKey is NKFOIERCNXIBJG-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-13(2)18-17(22)19-15-7-5-6-14(10-15)11-20-12-16-8-3-4-9-21-16/h5-7,10,13,16H,3-4,8-9,11-12H2,1-2H3,(H2,18,19,22)/t16-/m1/s1.
What are the key properties of 1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea?
1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea has a molecular weight of 322.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 94587170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).