4-[(4-chloro-2-fluorophenyl)methylidene]-N-[(Z)-(1,3-diamino-3-oxopropylidene)carbamothioyl]piperidine-1-carboxamide

C17H19ClFN5O2S — CID 145428476

IUPAC4-[(4-chloro-2-fluorophenyl)methylidene]-N-[(Z)-(1,3-diamino-3-oxopropylidene)carbamothioyl]piperidine-1-carboxamide
SMILESNC(=O)C/C(N)=N/C(=S)NC(=O)N1CCC(=Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C17H19ClFN5O2S/c18-12-2-1-11(13(19)8-12)7-10-3-5-24(6-4-10)17(26)23-16(27)22-14(20)9-15(21)25/h1-2,7-8H,3-6,9H2,(H2,21,25)(H3,20,22,23,26,27)
InChIKeyQOIGYDKWVCQJLM-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.19
Rot. Bonds3

About 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[(Z)-(1,3-diamino-3-oxopropylidene)carbamothioyl]piperidine-1-carboxamide

4-[(4-chloro-2-fluorophenyl)methylidene]-N-[(Z)-(1,3-diamino-3-oxopropylidene)carbamothioyl]piperidine-1-carboxamide (PubChem CID 145428476) has the molecular formula C17H19ClFN5O2S and a molecular weight of 411.89 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[(Z)-(1,3-diamino-3-oxopropylidene)carbamothioyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methylidene]-N-[(Z)-(1,3-diamino-3-oxopropylidene)carbamothioyl]piperidine-1-carboxamide
PubChem CID145428476
Molecular FormulaC17H19ClFN5O2S
Molecular Weight411.89 g/mol
Exact Mass411.09
IUPAC Name4-[(4-chloro-2-fluorophenyl)methylidene]-N-[(Z)-(1,3-diamino-3-oxopropylidene)carbamothioyl]piperidine-1-carboxamide
SMILESNC(=O)C/C(N)=N/C(=S)NC(=O)N1CCC(=Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C17H19ClFN5O2S/c18-12-2-1-11(13(19)8-12)7-10-3-5-24(6-4-10)17(26)23-16(27)22-14(20)9-15(21)25/h1-2,7-8H,3-6,9H2,(H2,21,25)(H3,20,22,23,26,27)
InChIKeyQOIGYDKWVCQJLM-UHFFFAOYSA-N
XLogP2.19
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[(Z)-(1,3-diamino-3-oxopropylidene)carbamothioyl]piperidine-1-carboxamide?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[(Z)-(1,3-diamino-3-oxopropylidene)carbamothioyl]piperidine-1-carboxamide (CID 145428476) is 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[(Z)-(1,3-diamino-3-oxopropylidene)carbamothioyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[(Z)-(1,3-diamino-3-oxopropylidene)carbamothioyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[(Z)-(1,3-diamino-3-oxopropylidene)carbamothioyl]piperidine-1-carboxamide is NC(=O)C/C(N)=N/C(=S)NC(=O)N1CCC(=Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[(Z)-(1,3-diamino-3-oxopropylidene)carbamothioyl]piperidine-1-carboxamide?
The InChIKey is QOIGYDKWVCQJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN5O2S/c18-12-2-1-11(13(19)8-12)7-10-3-5-24(6-4-10)17(26)23-16(27)22-14(20)9-15(21)25/h1-2,7-8H,3-6,9H2,(H2,21,25)(H3,20,22,23,26,27).
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[(Z)-(1,3-diamino-3-oxopropylidene)carbamothioyl]piperidine-1-carboxamide?
4-[(4-chloro-2-fluorophenyl)methylidene]-N-[(Z)-(1,3-diamino-3-oxopropylidene)carbamothioyl]piperidine-1-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methylidene]-N-[(Z)-(1,3-diamino-3-oxopropylidene)carbamothioyl]piperidine-1-carboxamide is sourced from PubChem (CID 145428476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).