3-[1-[(Z)-3-ethyl-4-methylpent-2-en-2-yl]-3-[(2S,3S,4S)-5-fluoro-2,3,4-trimethylhept-6-enyl]-4,5-dihydro-2H-benzimidazol-2-yl]prop-1-ene-2-thiol

C28H45FN2S — CID 174071300

IUPAC3-[1-[(Z)-3-ethyl-4-methylpent-2-en-2-yl]-3-[(2S,3S,4S)-5-fluoro-2,3,4-trimethylhept-6-enyl]-4,5-dihydro-2H-benzimidazol-2-yl]prop-1-ene-2-thiol
SMILESC=CC(F)[C@@H](C)[C@@H](C)[C@H](C)CN1C2=C(C=CCC2)N(/C(C)=C(/CC)C(C)C)C1CC(=C)S
InChIInChI=1S/C28H45FN2S/c1-10-24(18(3)4)23(9)31-27-15-13-12-14-26(27)30(28(31)16-20(6)32)17-19(5)21(7)22(8)25(29)11-2/h11,13,15,18-19,21-22,25,28,32H,2,6,10,12,14,16-17H2,1,3-5,7-9H3/b24-23-/t19-,21+,22+,25?,28?/m1/s1
InChIKeyCZNJMEMGFNCNDC-NHIFFYCKSA-N
MW460.75 g/mol
LogP8.10
Rot. Bonds11

About 3-[1-[(Z)-3-ethyl-4-methylpent-2-en-2-yl]-3-[(2S,3S,4S)-5-fluoro-2,3,4-trimethylhept-6-enyl]-4,5-dihydro-2H-benzimidazol-2-yl]prop-1-ene-2-thiol

3-[1-[(Z)-3-ethyl-4-methylpent-2-en-2-yl]-3-[(2S,3S,4S)-5-fluoro-2,3,4-trimethylhept-6-enyl]-4,5-dihydro-2H-benzimidazol-2-yl]prop-1-ene-2-thiol (PubChem CID 174071300) has the molecular formula C28H45FN2S and a molecular weight of 460.75 g/mol. Its IUPAC name is 3-[1-[(Z)-3-ethyl-4-methylpent-2-en-2-yl]-3-[(2S,3S,4S)-5-fluoro-2,3,4-trimethylhept-6-enyl]-4,5-dihydro-2H-benzimidazol-2-yl]prop-1-ene-2-thiol.

Molecular Properties

Compound Name3-[1-[(Z)-3-ethyl-4-methylpent-2-en-2-yl]-3-[(2S,3S,4S)-5-fluoro-2,3,4-trimethylhept-6-enyl]-4,5-dihydro-2H-benzimidazol-2-yl]prop-1-ene-2-thiol
PubChem CID174071300
Molecular FormulaC28H45FN2S
Molecular Weight460.75 g/mol
Exact Mass460.33
IUPAC Name3-[1-[(Z)-3-ethyl-4-methylpent-2-en-2-yl]-3-[(2S,3S,4S)-5-fluoro-2,3,4-trimethylhept-6-enyl]-4,5-dihydro-2H-benzimidazol-2-yl]prop-1-ene-2-thiol
SMILESC=CC(F)[C@@H](C)[C@@H](C)[C@H](C)CN1C2=C(C=CCC2)N(/C(C)=C(/CC)C(C)C)C1CC(=C)S
InChIInChI=1S/C28H45FN2S/c1-10-24(18(3)4)23(9)31-27-15-13-12-14-26(27)30(28(31)16-20(6)32)17-19(5)21(7)22(8)25(29)11-2/h11,13,15,18-19,21-22,25,28,32H,2,6,10,12,14,16-17H2,1,3-5,7-9H3/b24-23-/t19-,21+,22+,25?,28?/m1/s1
InChIKeyCZNJMEMGFNCNDC-NHIFFYCKSA-N
XLogP8.10
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.75
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z)-3-ethyl-4-methylpent-2-en-2-yl]-3-[(2S,3S,4S)-5-fluoro-2,3,4-trimethylhept-6-enyl]-4,5-dihydro-2H-benzimidazol-2-yl]prop-1-ene-2-thiol?
The IUPAC name of 3-[1-[(Z)-3-ethyl-4-methylpent-2-en-2-yl]-3-[(2S,3S,4S)-5-fluoro-2,3,4-trimethylhept-6-enyl]-4,5-dihydro-2H-benzimidazol-2-yl]prop-1-ene-2-thiol (CID 174071300) is 3-[1-[(Z)-3-ethyl-4-methylpent-2-en-2-yl]-3-[(2S,3S,4S)-5-fluoro-2,3,4-trimethylhept-6-enyl]-4,5-dihydro-2H-benzimidazol-2-yl]prop-1-ene-2-thiol.
What is the SMILES notation for 3-[1-[(Z)-3-ethyl-4-methylpent-2-en-2-yl]-3-[(2S,3S,4S)-5-fluoro-2,3,4-trimethylhept-6-enyl]-4,5-dihydro-2H-benzimidazol-2-yl]prop-1-ene-2-thiol?
The canonical SMILES for 3-[1-[(Z)-3-ethyl-4-methylpent-2-en-2-yl]-3-[(2S,3S,4S)-5-fluoro-2,3,4-trimethylhept-6-enyl]-4,5-dihydro-2H-benzimidazol-2-yl]prop-1-ene-2-thiol is C=CC(F)[C@@H](C)[C@@H](C)[C@H](C)CN1C2=C(C=CCC2)N(/C(C)=C(/CC)C(C)C)C1CC(=C)S.
What is the InChIKey of 3-[1-[(Z)-3-ethyl-4-methylpent-2-en-2-yl]-3-[(2S,3S,4S)-5-fluoro-2,3,4-trimethylhept-6-enyl]-4,5-dihydro-2H-benzimidazol-2-yl]prop-1-ene-2-thiol?
The InChIKey is CZNJMEMGFNCNDC-NHIFFYCKSA-N. The full InChI is InChI=1S/C28H45FN2S/c1-10-24(18(3)4)23(9)31-27-15-13-12-14-26(27)30(28(31)16-20(6)32)17-19(5)21(7)22(8)25(29)11-2/h11,13,15,18-19,21-22,25,28,32H,2,6,10,12,14,16-17H2,1,3-5,7-9H3/b24-23-/t19-,21+,22+,25?,28?/m1/s1.
What are the key properties of 3-[1-[(Z)-3-ethyl-4-methylpent-2-en-2-yl]-3-[(2S,3S,4S)-5-fluoro-2,3,4-trimethylhept-6-enyl]-4,5-dihydro-2H-benzimidazol-2-yl]prop-1-ene-2-thiol?
3-[1-[(Z)-3-ethyl-4-methylpent-2-en-2-yl]-3-[(2S,3S,4S)-5-fluoro-2,3,4-trimethylhept-6-enyl]-4,5-dihydro-2H-benzimidazol-2-yl]prop-1-ene-2-thiol has a molecular weight of 460.75 g/mol, XLogP of 8.10, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(Z)-3-ethyl-4-methylpent-2-en-2-yl]-3-[(2S,3S,4S)-5-fluoro-2,3,4-trimethylhept-6-enyl]-4,5-dihydro-2H-benzimidazol-2-yl]prop-1-ene-2-thiol is sourced from PubChem (CID 174071300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).