1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea

C17H16FN3OS — CID 11900269

IUPAC1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C17H16FN3OS/c18-12-6-8-13(9-7-12)19-17(23)21-20-16(22)15-10-14(15)11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H,20,22)(H2,19,21,23)/t14-,15+/m1/s1
InChIKeyISJSNAZFKHZSKF-CABCVRRESA-N
MW329.40 g/mol
LogP2.95
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea

1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea (PubChem CID 11900269) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea
PubChem CID11900269
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C17H16FN3OS/c18-12-6-8-13(9-7-12)19-17(23)21-20-16(22)15-10-14(15)11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H,20,22)(H2,19,21,23)/t14-,15+/m1/s1
InChIKeyISJSNAZFKHZSKF-CABCVRRESA-N
XLogP2.95
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea (CID 11900269) is 1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea is O=C(NNC(=S)Nc1ccc(F)cc1)[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea?
The InChIKey is ISJSNAZFKHZSKF-CABCVRRESA-N. The full InChI is InChI=1S/C17H16FN3OS/c18-12-6-8-13(9-7-12)19-17(23)21-20-16(22)15-10-14(15)11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H,20,22)(H2,19,21,23)/t14-,15+/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea?
1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea has a molecular weight of 329.40 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea is sourced from PubChem (CID 11900269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).