1-[(Z)-5-(4-fluorophenyl)-5-methyliminopent-2-en-3-yl]sulfanyl-N-methylmethanamine

C14H19FN2S — CID 129209430

IUPAC1-[(Z)-5-(4-fluorophenyl)-5-methyliminopent-2-en-3-yl]sulfanyl-N-methylmethanamine
SMILESC/C=C(/C/C(=N\C)c1ccc(F)cc1)SCNC
InChIInChI=1S/C14H19FN2S/c1-4-13(18-10-16-2)9-14(17-3)11-5-7-12(15)8-6-11/h4-8,16H,9-10H2,1-3H3/b13-4-,17-14+
InChIKeyNCFABNNXMHFGDZ-BWRGGKDASA-N
MW266.38 g/mol
LogP3.45
Rot. Bonds6

About 1-[(Z)-5-(4-fluorophenyl)-5-methyliminopent-2-en-3-yl]sulfanyl-N-methylmethanamine

1-[(Z)-5-(4-fluorophenyl)-5-methyliminopent-2-en-3-yl]sulfanyl-N-methylmethanamine (PubChem CID 129209430) has the molecular formula C14H19FN2S and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-[(Z)-5-(4-fluorophenyl)-5-methyliminopent-2-en-3-yl]sulfanyl-N-methylmethanamine.

Molecular Properties

Compound Name1-[(Z)-5-(4-fluorophenyl)-5-methyliminopent-2-en-3-yl]sulfanyl-N-methylmethanamine
PubChem CID129209430
Molecular FormulaC14H19FN2S
Molecular Weight266.38 g/mol
Exact Mass266.13
IUPAC Name1-[(Z)-5-(4-fluorophenyl)-5-methyliminopent-2-en-3-yl]sulfanyl-N-methylmethanamine
SMILESC/C=C(/C/C(=N\C)c1ccc(F)cc1)SCNC
InChIInChI=1S/C14H19FN2S/c1-4-13(18-10-16-2)9-14(17-3)11-5-7-12(15)8-6-11/h4-8,16H,9-10H2,1-3H3/b13-4-,17-14+
InChIKeyNCFABNNXMHFGDZ-BWRGGKDASA-N
XLogP3.45
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-5-(4-fluorophenyl)-5-methyliminopent-2-en-3-yl]sulfanyl-N-methylmethanamine?
The IUPAC name of 1-[(Z)-5-(4-fluorophenyl)-5-methyliminopent-2-en-3-yl]sulfanyl-N-methylmethanamine (CID 129209430) is 1-[(Z)-5-(4-fluorophenyl)-5-methyliminopent-2-en-3-yl]sulfanyl-N-methylmethanamine.
What is the SMILES notation for 1-[(Z)-5-(4-fluorophenyl)-5-methyliminopent-2-en-3-yl]sulfanyl-N-methylmethanamine?
The canonical SMILES for 1-[(Z)-5-(4-fluorophenyl)-5-methyliminopent-2-en-3-yl]sulfanyl-N-methylmethanamine is C/C=C(/C/C(=N\C)c1ccc(F)cc1)SCNC.
What is the InChIKey of 1-[(Z)-5-(4-fluorophenyl)-5-methyliminopent-2-en-3-yl]sulfanyl-N-methylmethanamine?
The InChIKey is NCFABNNXMHFGDZ-BWRGGKDASA-N. The full InChI is InChI=1S/C14H19FN2S/c1-4-13(18-10-16-2)9-14(17-3)11-5-7-12(15)8-6-11/h4-8,16H,9-10H2,1-3H3/b13-4-,17-14+.
What are the key properties of 1-[(Z)-5-(4-fluorophenyl)-5-methyliminopent-2-en-3-yl]sulfanyl-N-methylmethanamine?
1-[(Z)-5-(4-fluorophenyl)-5-methyliminopent-2-en-3-yl]sulfanyl-N-methylmethanamine has a molecular weight of 266.38 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-5-(4-fluorophenyl)-5-methyliminopent-2-en-3-yl]sulfanyl-N-methylmethanamine is sourced from PubChem (CID 129209430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).