7-[(3-fluorophenyl)methyl]-2-[(E)-3-[[(1R)-1-phenylethyl]amino]sulfanylprop-2-enimidoyl]cyclohepten-1-amine

C25H30FN3S — CID 145479836

IUPAC7-[(3-fluorophenyl)methyl]-2-[(E)-3-[[(1R)-1-phenylethyl]amino]sulfanylprop-2-enimidoyl]cyclohepten-1-amine
SMILES[H]/N=C(\C=C\SN[C@H](C)c1ccccc1)C1=C(N)C(Cc2cccc(F)c2)CCCC1
InChIInChI=1S/C25H30FN3S/c1-18(20-9-3-2-4-10-20)29-30-15-14-24(27)23-13-6-5-11-21(25(23)28)16-19-8-7-12-22(26)17-19/h2-4,7-10,12,14-15,17-18,21,27,29H,5-6,11,13,16,28H2,1H3/b15-14+,27-24+/t18-,21?/m1/s1
InChIKeyQNCPSOSHBONLLE-ZMTPVOEVSA-N
MW423.60 g/mol
LogP6.30
Rot. Bonds8

About 7-[(3-fluorophenyl)methyl]-2-[(E)-3-[[(1R)-1-phenylethyl]amino]sulfanylprop-2-enimidoyl]cyclohepten-1-amine

7-[(3-fluorophenyl)methyl]-2-[(E)-3-[[(1R)-1-phenylethyl]amino]sulfanylprop-2-enimidoyl]cyclohepten-1-amine (PubChem CID 145479836) has the molecular formula C25H30FN3S and a molecular weight of 423.60 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methyl]-2-[(E)-3-[[(1R)-1-phenylethyl]amino]sulfanylprop-2-enimidoyl]cyclohepten-1-amine.

Molecular Properties

Compound Name7-[(3-fluorophenyl)methyl]-2-[(E)-3-[[(1R)-1-phenylethyl]amino]sulfanylprop-2-enimidoyl]cyclohepten-1-amine
PubChem CID145479836
Molecular FormulaC25H30FN3S
Molecular Weight423.60 g/mol
Exact Mass423.21
IUPAC Name7-[(3-fluorophenyl)methyl]-2-[(E)-3-[[(1R)-1-phenylethyl]amino]sulfanylprop-2-enimidoyl]cyclohepten-1-amine
SMILES[H]/N=C(\C=C\SN[C@H](C)c1ccccc1)C1=C(N)C(Cc2cccc(F)c2)CCCC1
InChIInChI=1S/C25H30FN3S/c1-18(20-9-3-2-4-10-20)29-30-15-14-24(27)23-13-6-5-11-21(25(23)28)16-19-8-7-12-22(26)17-19/h2-4,7-10,12,14-15,17-18,21,27,29H,5-6,11,13,16,28H2,1H3/b15-14+,27-24+/t18-,21?/m1/s1
InChIKeyQNCPSOSHBONLLE-ZMTPVOEVSA-N
XLogP6.30
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-amino-3-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-thiopyran-5-yl]-N-[(1R)-1-cyclohexylethyl]-3-iminoprop-1-ene-1-sulfonamide
CID 143305739
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
N-[(1S)-1-(3-fluorophenyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 81353260
3-amino-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methyl-3-phenylpropanamide
CID 119715345
(2S)-N-cyclohexyl-2-[(3-fluorophenyl)methylsulfonyl]propanamide
CID 51946941
(3-fluorophenyl)methyl-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 2577327
2-cyclopentyl-1-[1-(3-fluorophenyl)ethyl]guanidine
CID 62369078
1-[2-(3-fluorophenyl)ethyl]-3-(1-phenylethyl)urea
CID 108901143
1-cyclopentyl-3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]propan-2-ol
CID 103158093
N-[1-(3-fluorophenyl)ethyl]cycloheptanamine
CID 43080032
N-[1-(3-fluorophenyl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine
CID 115708061
(2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
CID 51958369

Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorophenyl)methyl]-2-[(E)-3-[[(1R)-1-phenylethyl]amino]sulfanylprop-2-enimidoyl]cyclohepten-1-amine?
The IUPAC name of 7-[(3-fluorophenyl)methyl]-2-[(E)-3-[[(1R)-1-phenylethyl]amino]sulfanylprop-2-enimidoyl]cyclohepten-1-amine (CID 145479836) is 7-[(3-fluorophenyl)methyl]-2-[(E)-3-[[(1R)-1-phenylethyl]amino]sulfanylprop-2-enimidoyl]cyclohepten-1-amine.
What is the SMILES notation for 7-[(3-fluorophenyl)methyl]-2-[(E)-3-[[(1R)-1-phenylethyl]amino]sulfanylprop-2-enimidoyl]cyclohepten-1-amine?
The canonical SMILES for 7-[(3-fluorophenyl)methyl]-2-[(E)-3-[[(1R)-1-phenylethyl]amino]sulfanylprop-2-enimidoyl]cyclohepten-1-amine is [H]/N=C(\C=C\SN[C@H](C)c1ccccc1)C1=C(N)C(Cc2cccc(F)c2)CCCC1.
What is the InChIKey of 7-[(3-fluorophenyl)methyl]-2-[(E)-3-[[(1R)-1-phenylethyl]amino]sulfanylprop-2-enimidoyl]cyclohepten-1-amine?
The InChIKey is QNCPSOSHBONLLE-ZMTPVOEVSA-N. The full InChI is InChI=1S/C25H30FN3S/c1-18(20-9-3-2-4-10-20)29-30-15-14-24(27)23-13-6-5-11-21(25(23)28)16-19-8-7-12-22(26)17-19/h2-4,7-10,12,14-15,17-18,21,27,29H,5-6,11,13,16,28H2,1H3/b15-14+,27-24+/t18-,21?/m1/s1.
What are the key properties of 7-[(3-fluorophenyl)methyl]-2-[(E)-3-[[(1R)-1-phenylethyl]amino]sulfanylprop-2-enimidoyl]cyclohepten-1-amine?
7-[(3-fluorophenyl)methyl]-2-[(E)-3-[[(1R)-1-phenylethyl]amino]sulfanylprop-2-enimidoyl]cyclohepten-1-amine has a molecular weight of 423.60 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorophenyl)methyl]-2-[(E)-3-[[(1R)-1-phenylethyl]amino]sulfanylprop-2-enimidoyl]cyclohepten-1-amine is sourced from PubChem (CID 145479836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).