1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C14H20N2O3S — CID 799412

IUPAC1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1cc(NC(=S)NC[C@H]2CCCO2)cc(OC)c1
InChIInChI=1S/C14H20N2O3S/c1-17-12-6-10(7-13(8-12)18-2)16-14(20)15-9-11-4-3-5-19-11/h6-8,11H,3-5,9H2,1-2H3,(H2,15,16,20)/t11-/m1/s1
InChIKeyJXRVILSLJUAKOU-LLVKDONJSA-N
MW296.39 g/mol
LogP2.17
Rot. Bonds5

About 1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 799412) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID799412
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1cc(NC(=S)NC[C@H]2CCCO2)cc(OC)c1
InChIInChI=1S/C14H20N2O3S/c1-17-12-6-10(7-13(8-12)18-2)16-14(20)15-9-11-4-3-5-19-11/h6-8,11H,3-5,9H2,1-2H3,(H2,15,16,20)/t11-/m1/s1
InChIKeyJXRVILSLJUAKOU-LLVKDONJSA-N
XLogP2.17
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316
1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27600507
1-(6-methoxy-3-pyridinyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7943406
1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19677559
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2910234
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013
1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 2957218
1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27518750
1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133179125
1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 841681
4-methoxy-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 806255
1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133172406

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 799412) is 1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea is COc1cc(NC(=S)NC[C@H]2CCCO2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is JXRVILSLJUAKOU-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-17-12-6-10(7-13(8-12)18-2)16-14(20)15-9-11-4-3-5-19-11/h6-8,11H,3-5,9H2,1-2H3,(H2,15,16,20)/t11-/m1/s1.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 296.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 799412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).