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

C14H19FN6O2S2 — CID 137086869

IUPACN-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCS(=O)(=O)N1CCN(C(=S)N/N=C2/CCNc3cc(F)cnc32)CC1
InChIInChI=1S/C14H19FN6O2S2/c1-25(22,23)21-6-4-20(5-7-21)14(24)19-18-11-2-3-16-12-8-10(15)9-17-13(11)12/h8-9,16H,2-7H2,1H3,(H,19,24)/b18-11-
InChIKeyRTWBAOLQSGEZSA-WQRHYEAKSA-N
MW386.48 g/mol
LogP0.19
Rot. Bonds2

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

N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide (PubChem CID 137086869) has the molecular formula C14H19FN6O2S2 and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide
PubChem CID137086869
Molecular FormulaC14H19FN6O2S2
Molecular Weight386.48 g/mol
Exact Mass386.10
IUPAC NameN-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCS(=O)(=O)N1CCN(C(=S)N/N=C2/CCNc3cc(F)cnc32)CC1
InChIInChI=1S/C14H19FN6O2S2/c1-25(22,23)21-6-4-20(5-7-21)14(24)19-18-11-2-3-16-12-8-10(15)9-17-13(11)12/h8-9,16H,2-7H2,1H3,(H,19,24)/b18-11-
InChIKeyRTWBAOLQSGEZSA-WQRHYEAKSA-N
XLogP0.19
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-methylsulfonylpiperazine-1-carbothioamide
CID 137033739
N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide
CID 126557876
N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 137086863
N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide
CID 145255824
4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 126555626
N-ethyl-4-methylsulfonylpiperazine-1-carbothioamide
CID 19687943
(3S,5R)-3,5-dimethyl-N-[(Z)-(8-methyl-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide;N-[(Z)-(8-methyl-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-(8-methyl-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide;N-[(Z)-(8-methyl-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide;N-[(Z)-(8-methyl-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide;3-methyl-N-[(Z)-(8-methyl-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 172928428
N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide
CID 137033658
N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17297988
4-methylsulfonylpiperazine-1-carbothioamide
CID 59945711
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17375172
(2,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804484

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide (CID 137086869) is N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide is CS(=O)(=O)N1CCN(C(=S)N/N=C2/CCNc3cc(F)cnc32)CC1.
What is the InChIKey of N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide?
The InChIKey is RTWBAOLQSGEZSA-WQRHYEAKSA-N. The full InChI is InChI=1S/C14H19FN6O2S2/c1-25(22,23)21-6-4-20(5-7-21)14(24)19-18-11-2-3-16-12-8-10(15)9-17-13(11)12/h8-9,16H,2-7H2,1H3,(H,19,24)/b18-11-.
What are the key properties of N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide?
N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide has a molecular weight of 386.48 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 137086869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).