4-[2-(chloroamino)ethyl]-3-[(3S,4S)-6,8-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione

C14H14ClF2N3O2S — CID 89076371

IUPAC4-[2-(chloroamino)ethyl]-3-[(3S,4S)-6,8-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione
SMILESO[C@H]1c2cc(F)cc(F)c2OC[C@@H]1n1c(CCNCl)c[nH]c1=S
InChIInChI=1S/C14H14ClF2N3O2S/c15-19-2-1-8-5-18-14(23)20(8)11-6-22-13-9(12(11)21)3-7(16)4-10(13)17/h3-5,11-12,19,21H,1-2,6H2,(H,18,23)/t11-,12-/m0/s1
InChIKeyAXLNHDAITBKBPR-RYUDHWBXSA-N
MW361.80 g/mol
LogP2.78
Rot. Bonds4

About 4-[2-(chloroamino)ethyl]-3-[(3S,4S)-6,8-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione

4-[2-(chloroamino)ethyl]-3-[(3S,4S)-6,8-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione (PubChem CID 89076371) has the molecular formula C14H14ClF2N3O2S and a molecular weight of 361.80 g/mol. Its IUPAC name is 4-[2-(chloroamino)ethyl]-3-[(3S,4S)-6,8-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-[2-(chloroamino)ethyl]-3-[(3S,4S)-6,8-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione
PubChem CID89076371
Molecular FormulaC14H14ClF2N3O2S
Molecular Weight361.80 g/mol
Exact Mass361.05
IUPAC Name4-[2-(chloroamino)ethyl]-3-[(3S,4S)-6,8-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione
SMILESO[C@H]1c2cc(F)cc(F)c2OC[C@@H]1n1c(CCNCl)c[nH]c1=S
InChIInChI=1S/C14H14ClF2N3O2S/c15-19-2-1-8-5-18-14(23)20(8)11-6-22-13-9(12(11)21)3-7(16)4-10(13)17/h3-5,11-12,19,21H,1-2,6H2,(H,18,23)/t11-,12-/m0/s1
InChIKeyAXLNHDAITBKBPR-RYUDHWBXSA-N
XLogP2.78
TPSA62.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloroamino)ethyl]-3-[(3S,4S)-6,8-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione?
The IUPAC name of 4-[2-(chloroamino)ethyl]-3-[(3S,4S)-6,8-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione (CID 89076371) is 4-[2-(chloroamino)ethyl]-3-[(3S,4S)-6,8-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-[2-(chloroamino)ethyl]-3-[(3S,4S)-6,8-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione?
The canonical SMILES for 4-[2-(chloroamino)ethyl]-3-[(3S,4S)-6,8-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione is O[C@H]1c2cc(F)cc(F)c2OC[C@@H]1n1c(CCNCl)c[nH]c1=S.
What is the InChIKey of 4-[2-(chloroamino)ethyl]-3-[(3S,4S)-6,8-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione?
The InChIKey is AXLNHDAITBKBPR-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H14ClF2N3O2S/c15-19-2-1-8-5-18-14(23)20(8)11-6-22-13-9(12(11)21)3-7(16)4-10(13)17/h3-5,11-12,19,21H,1-2,6H2,(H,18,23)/t11-,12-/m0/s1.
What are the key properties of 4-[2-(chloroamino)ethyl]-3-[(3S,4S)-6,8-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione?
4-[2-(chloroamino)ethyl]-3-[(3S,4S)-6,8-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione has a molecular weight of 361.80 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloroamino)ethyl]-3-[(3S,4S)-6,8-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione is sourced from PubChem (CID 89076371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).