N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2-fluoroethyl)piperazine-1-carbothioamide

C15H21FN6S — CID 137033756

IUPACN-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2-fluoroethyl)piperazine-1-carbothioamide
SMILESFCCN1CCN(C(=S)N/N=C2/CCNc3cccnc32)CC1
InChIInChI=1S/C15H21FN6S/c16-4-7-21-8-10-22(11-9-21)15(23)20-19-13-3-6-17-12-2-1-5-18-14(12)13/h1-2,5,17H,3-4,6-11H2,(H,20,23)/b19-13-
InChIKeyRMIBOEGBGZHVNN-UYRXBGFRSA-N
MW336.44 g/mol
LogP1.06
Rot. Bonds3

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

N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2-fluoroethyl)piperazine-1-carbothioamide (PubChem CID 137033756) has the molecular formula C15H21FN6S and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2-fluoroethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2-fluoroethyl)piperazine-1-carbothioamide
PubChem CID137033756
Molecular FormulaC15H21FN6S
Molecular Weight336.44 g/mol
Exact Mass336.15
IUPAC NameN-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2-fluoroethyl)piperazine-1-carbothioamide
SMILESFCCN1CCN(C(=S)N/N=C2/CCNc3cccnc32)CC1
InChIInChI=1S/C15H21FN6S/c16-4-7-21-8-10-22(11-9-21)15(23)20-19-13-3-6-17-12-2-1-5-18-14(12)13/h1-2,5,17H,3-4,6-11H2,(H,20,23)/b19-13-
InChIKeyRMIBOEGBGZHVNN-UYRXBGFRSA-N
XLogP1.06
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.06
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)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2-fluoroethyl)piperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2-fluoroethyl)piperazine-1-carbothioamide (CID 137033756) is N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2-fluoroethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2-fluoroethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2-fluoroethyl)piperazine-1-carbothioamide is FCCN1CCN(C(=S)N/N=C2/CCNc3cccnc32)CC1.
What is the InChIKey of N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2-fluoroethyl)piperazine-1-carbothioamide?
The InChIKey is RMIBOEGBGZHVNN-UYRXBGFRSA-N. The full InChI is InChI=1S/C15H21FN6S/c16-4-7-21-8-10-22(11-9-21)15(23)20-19-13-3-6-17-12-2-1-5-18-14(12)13/h1-2,5,17H,3-4,6-11H2,(H,20,23)/b19-13-.
What are the key properties of N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2-fluoroethyl)piperazine-1-carbothioamide?
N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2-fluoroethyl)piperazine-1-carbothioamide has a molecular weight of 336.44 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-(2-fluoroethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 137033756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).