5-[2-[[3-(trifluoromethyl)phenyl]methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one

C18H14F3N5OS — CID 139311677

IUPAC5-[2-[[3-(trifluoromethyl)phenyl]methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C3=NN/C(=N/Cc4cccc(C(F)(F)F)c4)SC3)cc2[nH]1
InChIInChI=1S/C18H14F3N5OS/c19-18(20,21)12-3-1-2-10(6-12)8-22-17-26-25-15(9-28-17)11-4-5-13-14(7-11)24-16(27)23-13/h1-7H,8-9H2,(H,22,26)(H2,23,24,27)
InChIKeyLGGQOCQHXVDKFH-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.47
Rot. Bonds3

About 5-[2-[[3-(trifluoromethyl)phenyl]methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one

5-[2-[[3-(trifluoromethyl)phenyl]methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 139311677) has the molecular formula C18H14F3N5OS and a molecular weight of 405.41 g/mol. Its IUPAC name is 5-[2-[[3-(trifluoromethyl)phenyl]methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-[[3-(trifluoromethyl)phenyl]methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID139311677
Molecular FormulaC18H14F3N5OS
Molecular Weight405.41 g/mol
Exact Mass405.09
IUPAC Name5-[2-[[3-(trifluoromethyl)phenyl]methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C3=NN/C(=N/Cc4cccc(C(F)(F)F)c4)SC3)cc2[nH]1
InChIInChI=1S/C18H14F3N5OS/c19-18(20,21)12-3-1-2-10(6-12)8-22-17-26-25-15(9-28-17)11-4-5-13-14(7-11)24-16(27)23-13/h1-7H,8-9H2,(H,22,26)(H2,23,24,27)
InChIKeyLGGQOCQHXVDKFH-UHFFFAOYSA-N
XLogP3.47
TPSA85.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-(trifluoromethyl)phenyl]methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[2-[[3-(trifluoromethyl)phenyl]methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one (CID 139311677) is 5-[2-[[3-(trifluoromethyl)phenyl]methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-[[3-(trifluoromethyl)phenyl]methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-[[3-(trifluoromethyl)phenyl]methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C3=NN/C(=N/Cc4cccc(C(F)(F)F)c4)SC3)cc2[nH]1.
What is the InChIKey of 5-[2-[[3-(trifluoromethyl)phenyl]methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is LGGQOCQHXVDKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5OS/c19-18(20,21)12-3-1-2-10(6-12)8-22-17-26-25-15(9-28-17)11-4-5-13-14(7-11)24-16(27)23-13/h1-7H,8-9H2,(H,22,26)(H2,23,24,27).
What are the key properties of 5-[2-[[3-(trifluoromethyl)phenyl]methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
5-[2-[[3-(trifluoromethyl)phenyl]methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 405.41 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[3-(trifluoromethyl)phenyl]methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 139311677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).