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

C14H20N6O2S2 — CID 137033739

IUPACN-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCS(=O)(=O)N1CCN(C(=S)N/N=C2/CCNc3cccnc32)CC1
InChIInChI=1S/C14H20N6O2S2/c1-24(21,22)20-9-7-19(8-10-20)14(23)18-17-12-4-6-15-11-3-2-5-16-13(11)12/h2-3,5,15H,4,6-10H2,1H3,(H,18,23)/b17-12-
InChIKeyPXMGPQCLOMFVRS-ATVHPVEESA-N
MW368.49 g/mol
LogP0.05
Rot. Bonds2

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

N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-methylsulfonylpiperazine-1-carbothioamide (PubChem CID 137033739) has the molecular formula C14H20N6O2S2 and a molecular weight of 368.49 g/mol. Its IUPAC name is N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-methylsulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-methylsulfonylpiperazine-1-carbothioamide
PubChem CID137033739
Molecular FormulaC14H20N6O2S2
Molecular Weight368.49 g/mol
Exact Mass368.11
IUPAC NameN-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCS(=O)(=O)N1CCN(C(=S)N/N=C2/CCNc3cccnc32)CC1
InChIInChI=1S/C14H20N6O2S2/c1-24(21,22)20-9-7-19(8-10-20)14(23)18-17-12-4-6-15-11-3-2-5-16-13(11)12/h2-3,5,15H,4,6-10H2,1H3,(H,18,23)/b17-12-
InChIKeyPXMGPQCLOMFVRS-ATVHPVEESA-N
XLogP0.05
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 50.05
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

4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide
CID 137033746
N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide
CID 137086869
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-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 137086863
N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide
CID 126557876
N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide
CID 126555600
N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide
CID 126555640
N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 126555887
(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
(3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide
CID 126555664
N-[(Z)-(7-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(2-fluoroethyl)piperazine-1-carbothioamide
CID 137086881

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-methylsulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-methylsulfonylpiperazine-1-carbothioamide (CID 137033739) is N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-methylsulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-methylsulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-methylsulfonylpiperazine-1-carbothioamide is CS(=O)(=O)N1CCN(C(=S)N/N=C2/CCNc3cccnc32)CC1.
What is the InChIKey of N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-methylsulfonylpiperazine-1-carbothioamide?
The InChIKey is PXMGPQCLOMFVRS-ATVHPVEESA-N. The full InChI is InChI=1S/C14H20N6O2S2/c1-24(21,22)20-9-7-19(8-10-20)14(23)18-17-12-4-6-15-11-3-2-5-16-13(11)12/h2-3,5,15H,4,6-10H2,1H3,(H,18,23)/b17-12-.
What are the key properties of N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-methylsulfonylpiperazine-1-carbothioamide?
N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-methylsulfonylpiperazine-1-carbothioamide has a molecular weight of 368.49 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-methylsulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 137033739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).