(6S)-6-(3-chloro-2,6-difluorophenyl)-1-(2-pyridin-3-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione

C19H16ClF2N3S — CID 154638365

IUPAC(6S)-6-(3-chloro-2,6-difluorophenyl)-1-(2-pyridin-3-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
SMILESFc1ccc(Cl)c(F)c1[C@@H]1Cc2c(CCc3cccnc3)[nH]c(=S)n2C1
InChIInChI=1S/C19H16ClF2N3S/c20-13-4-5-14(21)17(18(13)22)12-8-16-15(24-19(26)25(16)10-12)6-3-11-2-1-7-23-9-11/h1-2,4-5,7,9,12H,3,6,8,10H2,(H,24,26)/t12-/m1/s1
InChIKeyWUVLJUFYEDXPIW-GFCCVEGCSA-N
MW391.87 g/mol
LogP5.00
Rot. Bonds4

About (6S)-6-(3-chloro-2,6-difluorophenyl)-1-(2-pyridin-3-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione

(6S)-6-(3-chloro-2,6-difluorophenyl)-1-(2-pyridin-3-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione (PubChem CID 154638365) has the molecular formula C19H16ClF2N3S and a molecular weight of 391.87 g/mol. Its IUPAC name is (6S)-6-(3-chloro-2,6-difluorophenyl)-1-(2-pyridin-3-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione.

Molecular Properties

Compound Name(6S)-6-(3-chloro-2,6-difluorophenyl)-1-(2-pyridin-3-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
PubChem CID154638365
Molecular FormulaC19H16ClF2N3S
Molecular Weight391.87 g/mol
Exact Mass391.07
IUPAC Name(6S)-6-(3-chloro-2,6-difluorophenyl)-1-(2-pyridin-3-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
SMILESFc1ccc(Cl)c(F)c1[C@@H]1Cc2c(CCc3cccnc3)[nH]c(=S)n2C1
InChIInChI=1S/C19H16ClF2N3S/c20-13-4-5-14(21)17(18(13)22)12-8-16-15(24-19(26)25(16)10-12)6-3-11-2-1-7-23-9-11/h1-2,4-5,7,9,12H,3,6,8,10H2,(H,24,26)/t12-/m1/s1
InChIKeyWUVLJUFYEDXPIW-GFCCVEGCSA-N
XLogP5.00
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-chloro-2,6-difluorophenyl)-1-(2-pyridin-3-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The IUPAC name of (6S)-6-(3-chloro-2,6-difluorophenyl)-1-(2-pyridin-3-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione (CID 154638365) is (6S)-6-(3-chloro-2,6-difluorophenyl)-1-(2-pyridin-3-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione.
What is the SMILES notation for (6S)-6-(3-chloro-2,6-difluorophenyl)-1-(2-pyridin-3-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The canonical SMILES for (6S)-6-(3-chloro-2,6-difluorophenyl)-1-(2-pyridin-3-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione is Fc1ccc(Cl)c(F)c1[C@@H]1Cc2c(CCc3cccnc3)[nH]c(=S)n2C1.
What is the InChIKey of (6S)-6-(3-chloro-2,6-difluorophenyl)-1-(2-pyridin-3-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The InChIKey is WUVLJUFYEDXPIW-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H16ClF2N3S/c20-13-4-5-14(21)17(18(13)22)12-8-16-15(24-19(26)25(16)10-12)6-3-11-2-1-7-23-9-11/h1-2,4-5,7,9,12H,3,6,8,10H2,(H,24,26)/t12-/m1/s1.
What are the key properties of (6S)-6-(3-chloro-2,6-difluorophenyl)-1-(2-pyridin-3-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
(6S)-6-(3-chloro-2,6-difluorophenyl)-1-(2-pyridin-3-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione has a molecular weight of 391.87 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-chloro-2,6-difluorophenyl)-1-(2-pyridin-3-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione is sourced from PubChem (CID 154638365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).