(Z)-3-amino-2-[5-[3-(3-fluorophenyl)propyl]-2-sulfanylcyclohepten-1-yl]but-2-enenitrile

C20H25FN2S — CID 153377665

IUPAC(Z)-3-amino-2-[5-[3-(3-fluorophenyl)propyl]-2-sulfanylcyclohepten-1-yl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C1=C(S)CCC(CCCc2cccc(F)c2)CC1
InChIInChI=1S/C20H25FN2S/c1-14(23)19(13-22)18-10-8-15(9-11-20(18)24)4-2-5-16-6-3-7-17(21)12-16/h3,6-7,12,15,24H,2,4-5,8-11,23H2,1H3/b19-14+
InChIKeyDBZUCLMCQZDJCA-XMHGGMMESA-N
MW344.50 g/mol
LogP5.28
Rot. Bonds5

About (Z)-3-amino-2-[5-[3-(3-fluorophenyl)propyl]-2-sulfanylcyclohepten-1-yl]but-2-enenitrile

(Z)-3-amino-2-[5-[3-(3-fluorophenyl)propyl]-2-sulfanylcyclohepten-1-yl]but-2-enenitrile (PubChem CID 153377665) has the molecular formula C20H25FN2S and a molecular weight of 344.50 g/mol. Its IUPAC name is (Z)-3-amino-2-[5-[3-(3-fluorophenyl)propyl]-2-sulfanylcyclohepten-1-yl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-[5-[3-(3-fluorophenyl)propyl]-2-sulfanylcyclohepten-1-yl]but-2-enenitrile
PubChem CID153377665
Molecular FormulaC20H25FN2S
Molecular Weight344.50 g/mol
Exact Mass344.17
IUPAC Name(Z)-3-amino-2-[5-[3-(3-fluorophenyl)propyl]-2-sulfanylcyclohepten-1-yl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C1=C(S)CCC(CCCc2cccc(F)c2)CC1
InChIInChI=1S/C20H25FN2S/c1-14(23)19(13-22)18-10-8-15(9-11-20(18)24)4-2-5-16-6-3-7-17(21)12-16/h3,6-7,12,15,24H,2,4-5,8-11,23H2,1H3/b19-14+
InChIKeyDBZUCLMCQZDJCA-XMHGGMMESA-N
XLogP5.28
TPSA49.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclopentylpropyl)-3-fluorobenzene
CID 118922459
1-fluoro-3-[4-(4-methylcyclohexyl)butyl]benzene
CID 54167085
1-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzene
CID 70178862
acetic acid;1-fluoro-3-pentylbenzene;guanidine
CID 174775989
4-[(3-fluorophenyl)methyl]cyclohexan-1-one
CID 83262075
4-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]cyclohexan-1-one
CID 115240285
6-(3-fluorophenyl)hexan-3-one
CID 64521140
6-(3-fluorophenyl)hexan-1-amine
CID 95437731
acetylene;1-butyl-3-fluorobenzene
CID 142913636
2-[[3-(3-fluorophenyl)propyl-methylamino]methyl]cyclopentan-1-ol
CID 110009639
N-(3-cyclopropylpropyl)-1-(3-fluorophenyl)propan-2-amine
CID 115890781
5-(3-fluorophenyl)pentan-2-imine
CID 157154462

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[5-[3-(3-fluorophenyl)propyl]-2-sulfanylcyclohepten-1-yl]but-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-[5-[3-(3-fluorophenyl)propyl]-2-sulfanylcyclohepten-1-yl]but-2-enenitrile (CID 153377665) is (Z)-3-amino-2-[5-[3-(3-fluorophenyl)propyl]-2-sulfanylcyclohepten-1-yl]but-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-[5-[3-(3-fluorophenyl)propyl]-2-sulfanylcyclohepten-1-yl]but-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-[5-[3-(3-fluorophenyl)propyl]-2-sulfanylcyclohepten-1-yl]but-2-enenitrile is C/C(N)=C(/C#N)C1=C(S)CCC(CCCc2cccc(F)c2)CC1.
What is the InChIKey of (Z)-3-amino-2-[5-[3-(3-fluorophenyl)propyl]-2-sulfanylcyclohepten-1-yl]but-2-enenitrile?
The InChIKey is DBZUCLMCQZDJCA-XMHGGMMESA-N. The full InChI is InChI=1S/C20H25FN2S/c1-14(23)19(13-22)18-10-8-15(9-11-20(18)24)4-2-5-16-6-3-7-17(21)12-16/h3,6-7,12,15,24H,2,4-5,8-11,23H2,1H3/b19-14+.
What are the key properties of (Z)-3-amino-2-[5-[3-(3-fluorophenyl)propyl]-2-sulfanylcyclohepten-1-yl]but-2-enenitrile?
(Z)-3-amino-2-[5-[3-(3-fluorophenyl)propyl]-2-sulfanylcyclohepten-1-yl]but-2-enenitrile has a molecular weight of 344.50 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[5-[3-(3-fluorophenyl)propyl]-2-sulfanylcyclohepten-1-yl]but-2-enenitrile is sourced from PubChem (CID 153377665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).