N-[(Z)-(1-amino-3-cyanopropylidene)carbamothioyl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide

C18H19ClFN5OS — CID 145428464

IUPACN-[(Z)-(1-amino-3-cyanopropylidene)carbamothioyl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide
SMILESN#CCC/C(N)=N/C(=S)NC(=O)N1CCC(=Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C18H19ClFN5OS/c19-14-4-3-13(15(20)11-14)10-12-5-8-25(9-6-12)18(26)24-17(27)23-16(22)2-1-7-21/h3-4,10-11H,1-2,5-6,8-9H2,(H3,22,23,24,26,27)
InChIKeyQEYWSKWAASDLBT-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.61
Rot. Bonds3

About N-[(Z)-(1-amino-3-cyanopropylidene)carbamothioyl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide

N-[(Z)-(1-amino-3-cyanopropylidene)carbamothioyl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide (PubChem CID 145428464) has the molecular formula C18H19ClFN5OS and a molecular weight of 407.90 g/mol. Its IUPAC name is N-[(Z)-(1-amino-3-cyanopropylidene)carbamothioyl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(1-amino-3-cyanopropylidene)carbamothioyl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide
PubChem CID145428464
Molecular FormulaC18H19ClFN5OS
Molecular Weight407.90 g/mol
Exact Mass407.10
IUPAC NameN-[(Z)-(1-amino-3-cyanopropylidene)carbamothioyl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide
SMILESN#CCC/C(N)=N/C(=S)NC(=O)N1CCC(=Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C18H19ClFN5OS/c19-14-4-3-13(15(20)11-14)10-12-5-8-25(9-6-12)18(26)24-17(27)23-16(22)2-1-7-21/h3-4,10-11H,1-2,5-6,8-9H2,(H3,22,23,24,26,27)
InChIKeyQEYWSKWAASDLBT-UHFFFAOYSA-N
XLogP3.61
TPSA94.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.61
H-Bond Donors ≤ 52
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 N-[(Z)-(1-amino-3-cyanopropylidene)carbamothioyl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide?
The IUPAC name of N-[(Z)-(1-amino-3-cyanopropylidene)carbamothioyl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide (CID 145428464) is N-[(Z)-(1-amino-3-cyanopropylidene)carbamothioyl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide.
What is the SMILES notation for N-[(Z)-(1-amino-3-cyanopropylidene)carbamothioyl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide?
The canonical SMILES for N-[(Z)-(1-amino-3-cyanopropylidene)carbamothioyl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide is N#CCC/C(N)=N/C(=S)NC(=O)N1CCC(=Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of N-[(Z)-(1-amino-3-cyanopropylidene)carbamothioyl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide?
The InChIKey is QEYWSKWAASDLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN5OS/c19-14-4-3-13(15(20)11-14)10-12-5-8-25(9-6-12)18(26)24-17(27)23-16(22)2-1-7-21/h3-4,10-11H,1-2,5-6,8-9H2,(H3,22,23,24,26,27).
What are the key properties of N-[(Z)-(1-amino-3-cyanopropylidene)carbamothioyl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide?
N-[(Z)-(1-amino-3-cyanopropylidene)carbamothioyl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide has a molecular weight of 407.90 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-amino-3-cyanopropylidene)carbamothioyl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide is sourced from PubChem (CID 145428464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).