1-[(Z)-2-(2-chloro-4-pyridinyl)-2-(methylideneamino)ethenyl]sulfanyl-N-methylmethanamine;2-(4-fluorophenyl)acetaldehyde

C18H19ClFN3OS — CID 143579697

IUPAC1-[(Z)-2-(2-chloro-4-pyridinyl)-2-(methylideneamino)ethenyl]sulfanyl-N-methylmethanamine;2-(4-fluorophenyl)acetaldehyde
SMILESC=N/C(=C\SCNC)c1ccnc(Cl)c1.O=CCc1ccc(F)cc1
InChIInChI=1S/C10H12ClN3S.C8H7FO/c1-12-7-15-6-9(13-2)8-3-4-14-10(11)5-8;9-8-3-1-7(2-4-8)5-6-10/h3-6,12H,2,7H2,1H3;1-4,6H,5H2/b9-6-;
InChIKeyQZRZHDUTZVXJRQ-BORNJIKYSA-N
MW379.89 g/mol
LogP4.21
Rot. Bonds7

About 1-[(Z)-2-(2-chloro-4-pyridinyl)-2-(methylideneamino)ethenyl]sulfanyl-N-methylmethanamine;2-(4-fluorophenyl)acetaldehyde

1-[(Z)-2-(2-chloro-4-pyridinyl)-2-(methylideneamino)ethenyl]sulfanyl-N-methylmethanamine;2-(4-fluorophenyl)acetaldehyde (PubChem CID 143579697) has the molecular formula C18H19ClFN3OS and a molecular weight of 379.89 g/mol. Its IUPAC name is 1-[(Z)-2-(2-chloro-4-pyridinyl)-2-(methylideneamino)ethenyl]sulfanyl-N-methylmethanamine;2-(4-fluorophenyl)acetaldehyde.

Molecular Properties

Compound Name1-[(Z)-2-(2-chloro-4-pyridinyl)-2-(methylideneamino)ethenyl]sulfanyl-N-methylmethanamine;2-(4-fluorophenyl)acetaldehyde
PubChem CID143579697
Molecular FormulaC18H19ClFN3OS
Molecular Weight379.89 g/mol
Exact Mass379.09
IUPAC Name1-[(Z)-2-(2-chloro-4-pyridinyl)-2-(methylideneamino)ethenyl]sulfanyl-N-methylmethanamine;2-(4-fluorophenyl)acetaldehyde
SMILESC=N/C(=C\SCNC)c1ccnc(Cl)c1.O=CCc1ccc(F)cc1
InChIInChI=1S/C10H12ClN3S.C8H7FO/c1-12-7-15-6-9(13-2)8-3-4-14-10(11)5-8;9-8-3-1-7(2-4-8)5-6-10/h3-6,12H,2,7H2,1H3;1-4,6H,5H2/b9-6-;
InChIKeyQZRZHDUTZVXJRQ-BORNJIKYSA-N
XLogP4.21
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-6-fluorophenyl)-N-(pyridin-4-ylmethyl)acetamide
CID 1241684
N-(2-chloro-3-ethyl-4-pyridinyl)-2-(2-fluorophenyl)acetamide
CID 4462952
2-(2-chloro-6-fluorophenyl)-N-[1-(pyridin-4-yl)ethyl]acetamide
CID 17148826
4-[2-[6-(3-Chloro-4-fluorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde
CID 19094952
4-[2-[6-(4-Chloro-3-fluorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde
CID 19094977
2-(2-Chloro-6-fluorophenyl)-3-pyridin-3-ylprop-2-enal
CID 53661078
5-(6-Chloro-3-pyridinyl)-1,1,1-trifluoro-3-imino-4-methylsulfanylpentan-2-one
CID 57173816
(E)-3-(2-chloropyridin-3-yl)-2-(4-fluorophenyl)acrylaldehyde
CID 86633276
2-(3-Chlorophenyl)-2-(2-fluoro-4-pyridinyl)acetaldehyde
CID 88000487
2-(2-Chloro-4-pyridinyl)-2-(4-fluorophenyl)acetaldehyde
CID 88095347
2-(6-Chloro-3-pyridinyl)-2-(4-fluorophenyl)acetaldehyde
CID 88253523
(Z)-2-(2-chloro-6-fluorophenyl)-3-pyridin-3-ylprop-2-enal
CID 88473183

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-(2-chloro-4-pyridinyl)-2-(methylideneamino)ethenyl]sulfanyl-N-methylmethanamine;2-(4-fluorophenyl)acetaldehyde?
The IUPAC name of 1-[(Z)-2-(2-chloro-4-pyridinyl)-2-(methylideneamino)ethenyl]sulfanyl-N-methylmethanamine;2-(4-fluorophenyl)acetaldehyde (CID 143579697) is 1-[(Z)-2-(2-chloro-4-pyridinyl)-2-(methylideneamino)ethenyl]sulfanyl-N-methylmethanamine;2-(4-fluorophenyl)acetaldehyde.
What is the SMILES notation for 1-[(Z)-2-(2-chloro-4-pyridinyl)-2-(methylideneamino)ethenyl]sulfanyl-N-methylmethanamine;2-(4-fluorophenyl)acetaldehyde?
The canonical SMILES for 1-[(Z)-2-(2-chloro-4-pyridinyl)-2-(methylideneamino)ethenyl]sulfanyl-N-methylmethanamine;2-(4-fluorophenyl)acetaldehyde is C=N/C(=C\SCNC)c1ccnc(Cl)c1.O=CCc1ccc(F)cc1.
What is the InChIKey of 1-[(Z)-2-(2-chloro-4-pyridinyl)-2-(methylideneamino)ethenyl]sulfanyl-N-methylmethanamine;2-(4-fluorophenyl)acetaldehyde?
The InChIKey is QZRZHDUTZVXJRQ-BORNJIKYSA-N. The full InChI is InChI=1S/C10H12ClN3S.C8H7FO/c1-12-7-15-6-9(13-2)8-3-4-14-10(11)5-8;9-8-3-1-7(2-4-8)5-6-10/h3-6,12H,2,7H2,1H3;1-4,6H,5H2/b9-6-;.
What are the key properties of 1-[(Z)-2-(2-chloro-4-pyridinyl)-2-(methylideneamino)ethenyl]sulfanyl-N-methylmethanamine;2-(4-fluorophenyl)acetaldehyde?
1-[(Z)-2-(2-chloro-4-pyridinyl)-2-(methylideneamino)ethenyl]sulfanyl-N-methylmethanamine;2-(4-fluorophenyl)acetaldehyde has a molecular weight of 379.89 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-(2-chloro-4-pyridinyl)-2-(methylideneamino)ethenyl]sulfanyl-N-methylmethanamine;2-(4-fluorophenyl)acetaldehyde is sourced from PubChem (CID 143579697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).