1-(5-chloro-2-pyridinyl)-3-[(2S)-2-fluoro-2-phenylethyl]thiourea

C14H13ClFN3S — CID 3002942

IUPAC1-(5-chloro-2-pyridinyl)-3-[(2S)-2-fluoro-2-phenylethyl]thiourea
SMILESF[C@H](CNC(=S)Nc1ccc(Cl)cn1)c1ccccc1
InChIInChI=1S/C14H13ClFN3S/c15-11-6-7-13(17-8-11)19-14(20)18-9-12(16)10-4-2-1-3-5-10/h1-8,12H,9H2,(H2,17,18,19,20)/t12-/m1/s1
InChIKeyLEOJHGUWNFCHGV-GFCCVEGCSA-N
MW309.80 g/mol
LogP3.73
Rot. Bonds4

About 1-(5-chloro-2-pyridinyl)-3-[(2S)-2-fluoro-2-phenylethyl]thiourea

1-(5-chloro-2-pyridinyl)-3-[(2S)-2-fluoro-2-phenylethyl]thiourea (PubChem CID 3002942) has the molecular formula C14H13ClFN3S and a molecular weight of 309.80 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[(2S)-2-fluoro-2-phenylethyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[(2S)-2-fluoro-2-phenylethyl]thiourea
PubChem CID3002942
Molecular FormulaC14H13ClFN3S
Molecular Weight309.80 g/mol
Exact Mass309.05
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[(2S)-2-fluoro-2-phenylethyl]thiourea
SMILESF[C@H](CNC(=S)Nc1ccc(Cl)cn1)c1ccccc1
InChIInChI=1S/C14H13ClFN3S/c15-11-6-7-13(17-8-11)19-14(20)18-9-12(16)10-4-2-1-3-5-10/h1-8,12H,9H2,(H2,17,18,19,20)/t12-/m1/s1
InChIKeyLEOJHGUWNFCHGV-GFCCVEGCSA-N
XLogP3.73
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[(2S)-2-fluoro-2-phenylethyl]thiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[(2S)-2-fluoro-2-phenylethyl]thiourea (CID 3002942) is 1-(5-chloro-2-pyridinyl)-3-[(2S)-2-fluoro-2-phenylethyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[(2S)-2-fluoro-2-phenylethyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[(2S)-2-fluoro-2-phenylethyl]thiourea is F[C@H](CNC(=S)Nc1ccc(Cl)cn1)c1ccccc1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[(2S)-2-fluoro-2-phenylethyl]thiourea?
The InChIKey is LEOJHGUWNFCHGV-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H13ClFN3S/c15-11-6-7-13(17-8-11)19-14(20)18-9-12(16)10-4-2-1-3-5-10/h1-8,12H,9H2,(H2,17,18,19,20)/t12-/m1/s1.
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[(2S)-2-fluoro-2-phenylethyl]thiourea?
1-(5-chloro-2-pyridinyl)-3-[(2S)-2-fluoro-2-phenylethyl]thiourea has a molecular weight of 309.80 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-[(2S)-2-fluoro-2-phenylethyl]thiourea is sourced from PubChem (CID 3002942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).