1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C12H14F2N2OS — CID 27600507

IUPAC1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESFc1cc(F)cc(NC(=S)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C12H14F2N2OS/c13-8-4-9(14)6-10(5-8)16-12(18)15-7-11-2-1-3-17-11/h4-6,11H,1-3,7H2,(H2,15,16,18)/t11-/m0/s1
InChIKeyHFKSJHYAZCZQGN-NSHDSACASA-N
MW272.32 g/mol
LogP2.43
Rot. Bonds3

About 1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 27600507) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID27600507
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC Name1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESFc1cc(F)cc(NC(=S)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C12H14F2N2OS/c13-8-4-9(14)6-10(5-8)16-12(18)15-7-11-2-1-3-17-11/h4-6,11H,1-3,7H2,(H2,15,16,18)/t11-/m0/s1
InChIKeyHFKSJHYAZCZQGN-NSHDSACASA-N
XLogP2.43
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 2957218
1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799412
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8619202
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883340
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 841681
1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19687244
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013
1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133179125

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 27600507) is 1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Fc1cc(F)cc(NC(=S)NC[C@@H]2CCCO2)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is HFKSJHYAZCZQGN-NSHDSACASA-N. The full InChI is InChI=1S/C12H14F2N2OS/c13-8-4-9(14)6-10(5-8)16-12(18)15-7-11-2-1-3-17-11/h4-6,11H,1-3,7H2,(H2,15,16,18)/t11-/m0/s1.
What are the key properties of 1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 272.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 27600507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).