1-(4-fluoroanilino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C12H16FN3OS — CID 8669182

IUPAC1-(4-fluoroanilino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESFc1ccc(NNC(=S)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C12H16FN3OS/c13-9-3-5-10(6-4-9)15-16-12(18)14-8-11-2-1-7-17-11/h3-6,11,15H,1-2,7-8H2,(H2,14,16,18)/t11-/m0/s1
InChIKeyCJUZNDVTQPHNNQ-NSHDSACASA-N
MW269.34 g/mol
LogP1.80
Rot. Bonds4

About 1-(4-fluoroanilino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-(4-fluoroanilino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 8669182) has the molecular formula C12H16FN3OS and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-(4-fluoroanilino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-fluoroanilino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID8669182
Molecular FormulaC12H16FN3OS
Molecular Weight269.34 g/mol
Exact Mass269.10
IUPAC Name1-(4-fluoroanilino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESFc1ccc(NNC(=S)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C12H16FN3OS/c13-9-3-5-10(6-4-9)15-16-12(18)14-8-11-2-1-7-17-11/h3-6,11,15H,1-2,7-8H2,(H2,14,16,18)/t11-/m0/s1
InChIKeyCJUZNDVTQPHNNQ-NSHDSACASA-N
XLogP1.80
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoroanilino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(4-fluoroanilino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 8669182) is 1-(4-fluoroanilino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(4-fluoroanilino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(4-fluoroanilino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Fc1ccc(NNC(=S)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of 1-(4-fluoroanilino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is CJUZNDVTQPHNNQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H16FN3OS/c13-9-3-5-10(6-4-9)15-16-12(18)14-8-11-2-1-7-17-11/h3-6,11,15H,1-2,7-8H2,(H2,14,16,18)/t11-/m0/s1.
What are the key properties of 1-(4-fluoroanilino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-(4-fluoroanilino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 269.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoroanilino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8669182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).