1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C15H28N2O2S — CID 97023445

IUPAC1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC[C@@H]1CCCC[C@H]1OCCNC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C15H28N2O2S/c1-12-5-2-3-7-14(12)19-10-8-16-15(20)17-11-13-6-4-9-18-13/h12-14H,2-11H2,1H3,(H2,16,17,20)/t12-,13+,14-/m1/s1
InChIKeyJELFGSMFXTUTPV-HZSPNIEDSA-N
MW300.47 g/mol
LogP2.22
Rot. Bonds6

About 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 97023445) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID97023445
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC[C@@H]1CCCC[C@H]1OCCNC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C15H28N2O2S/c1-12-5-2-3-7-14(12)19-10-8-16-15(20)17-11-13-6-4-9-18-13/h12-14H,2-11H2,1H3,(H2,16,17,20)/t12-,13+,14-/m1/s1
InChIKeyJELFGSMFXTUTPV-HZSPNIEDSA-N
XLogP2.22
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
CID 8669320
1-(oxan-2-ylmethyl)-3-propylthiourea
CID 115593169
1-butyl-3-(oxan-2-ylmethyl)thiourea
CID 115593173
1-dodecyl-3-(oxolan-2-ylmethyl)thiourea
CID 19651400
1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27450952
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 11933358
methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
CID 17373236
1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea
CID 2970552
(2R)-N-[4-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylcarbamoylamino]phenyl]oxolane-2-carboxamide
CID 124727206
N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidine-1-carboxamide
CID 52657660
1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284064

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 97023445) is 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is C[C@@H]1CCCC[C@H]1OCCNC(=S)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is JELFGSMFXTUTPV-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-12-5-2-3-7-14(12)19-10-8-16-15(20)17-11-13-6-4-9-18-13/h12-14H,2-11H2,1H3,(H2,16,17,20)/t12-,13+,14-/m1/s1.
What are the key properties of 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 300.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 97023445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).