(2S)-3-(2,6-difluorophenyl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)propane-1-thiol

C15H13F2N3S — CID 25128728

IUPAC(2S)-3-(2,6-difluorophenyl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)propane-1-thiol
SMILESFc1cccc(F)c1C[C@H](CS)c1nc2ccncc2[nH]1
InChIInChI=1S/C15H13F2N3S/c16-11-2-1-3-12(17)10(11)6-9(8-21)15-19-13-4-5-18-7-14(13)20-15/h1-5,7,9,21H,6,8H2,(H,19,20)/t9-/m1/s1
InChIKeyFTJMBTJEWNWVGM-SECBINFHSA-N
MW305.35 g/mol
LogP3.49
Rot. Bonds4

About (2S)-3-(2,6-difluorophenyl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)propane-1-thiol

(2S)-3-(2,6-difluorophenyl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)propane-1-thiol (PubChem CID 25128728) has the molecular formula C15H13F2N3S and a molecular weight of 305.35 g/mol. Its IUPAC name is (2S)-3-(2,6-difluorophenyl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)propane-1-thiol.

Molecular Properties

Compound Name(2S)-3-(2,6-difluorophenyl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)propane-1-thiol
PubChem CID25128728
Molecular FormulaC15H13F2N3S
Molecular Weight305.35 g/mol
Exact Mass305.08
IUPAC Name(2S)-3-(2,6-difluorophenyl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)propane-1-thiol
SMILESFc1cccc(F)c1C[C@H](CS)c1nc2ccncc2[nH]1
InChIInChI=1S/C15H13F2N3S/c16-11-2-1-3-12(17)10(11)6-9(8-21)15-19-13-4-5-18-7-14(13)20-15/h1-5,7,9,21H,6,8H2,(H,19,20)/t9-/m1/s1
InChIKeyFTJMBTJEWNWVGM-SECBINFHSA-N
XLogP3.49
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,6-difluorophenyl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)propane-1-thiol?
The IUPAC name of (2S)-3-(2,6-difluorophenyl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)propane-1-thiol (CID 25128728) is (2S)-3-(2,6-difluorophenyl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)propane-1-thiol.
What is the SMILES notation for (2S)-3-(2,6-difluorophenyl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)propane-1-thiol?
The canonical SMILES for (2S)-3-(2,6-difluorophenyl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)propane-1-thiol is Fc1cccc(F)c1C[C@H](CS)c1nc2ccncc2[nH]1.
What is the InChIKey of (2S)-3-(2,6-difluorophenyl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)propane-1-thiol?
The InChIKey is FTJMBTJEWNWVGM-SECBINFHSA-N. The full InChI is InChI=1S/C15H13F2N3S/c16-11-2-1-3-12(17)10(11)6-9(8-21)15-19-13-4-5-18-7-14(13)20-15/h1-5,7,9,21H,6,8H2,(H,19,20)/t9-/m1/s1.
What are the key properties of (2S)-3-(2,6-difluorophenyl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)propane-1-thiol?
(2S)-3-(2,6-difluorophenyl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)propane-1-thiol has a molecular weight of 305.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,6-difluorophenyl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)propane-1-thiol is sourced from PubChem (CID 25128728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).