N-[(Z)-(7-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide

C15H20ClFN6S — CID 137086881

IUPACN-[(Z)-(7-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide
SMILESFCCN1CCN(C(=S)N/N=C2/CCNc3cc(Cl)cnc32)CC1
InChIInChI=1S/C15H20ClFN6S/c16-11-9-13-14(19-10-11)12(1-3-18-13)20-21-15(24)23-7-5-22(4-2-17)6-8-23/h9-10,18H,1-8H2,(H,21,24)/b20-12-
InChIKeyVMUBCMJOISSRCI-NDENLUEZSA-N
MW370.89 g/mol
LogP1.72
Rot. Bonds3

About N-[(Z)-(7-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide

N-[(Z)-(7-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide (PubChem CID 137086881) has the molecular formula C15H20ClFN6S and a molecular weight of 370.89 g/mol. Its IUPAC name is N-[(Z)-(7-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(7-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide
PubChem CID137086881
Molecular FormulaC15H20ClFN6S
Molecular Weight370.89 g/mol
Exact Mass370.11
IUPAC NameN-[(Z)-(7-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide
SMILESFCCN1CCN(C(=S)N/N=C2/CCNc3cc(Cl)cnc32)CC1
InChIInChI=1S/C15H20ClFN6S/c16-11-9-13-14(19-10-11)12(1-3-18-13)20-21-15(24)23-7-5-22(4-2-17)6-8-23/h9-10,18H,1-8H2,(H,21,24)/b20-12-
InChIKeyVMUBCMJOISSRCI-NDENLUEZSA-N
XLogP1.72
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.89
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)-(7-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-(7-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide (CID 137086881) is N-[(Z)-(7-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-(7-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-(7-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide is FCCN1CCN(C(=S)N/N=C2/CCNc3cc(Cl)cnc32)CC1.
What is the InChIKey of N-[(Z)-(7-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide?
The InChIKey is VMUBCMJOISSRCI-NDENLUEZSA-N. The full InChI is InChI=1S/C15H20ClFN6S/c16-11-9-13-14(19-10-11)12(1-3-18-13)20-21-15(24)23-7-5-22(4-2-17)6-8-23/h9-10,18H,1-8H2,(H,21,24)/b20-12-.
What are the key properties of N-[(Z)-(7-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide?
N-[(Z)-(7-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide has a molecular weight of 370.89 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(7-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 137086881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).