N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide

C14H18FN5O3S2 — CID 126557876

IUPACN-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCS(=O)(=O)N1CCN(C(=S)N/N=C2/CCOc3cc(F)cnc32)CC1
InChIInChI=1S/C14H18FN5O3S2/c1-25(21,22)20-5-3-19(4-6-20)14(24)18-17-11-2-7-23-12-8-10(15)9-16-13(11)12/h8-9H,2-7H2,1H3,(H,18,24)/b17-11-
InChIKeyMFEAELHQDXUPND-BOPFTXTBSA-N
MW387.46 g/mol
LogP0.16
Rot. Bonds2

About N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide

N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide (PubChem CID 126557876) has the molecular formula C14H18FN5O3S2 and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide
PubChem CID126557876
Molecular FormulaC14H18FN5O3S2
Molecular Weight387.46 g/mol
Exact Mass387.08
IUPAC NameN-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCS(=O)(=O)N1CCN(C(=S)N/N=C2/CCOc3cc(F)cnc32)CC1
InChIInChI=1S/C14H18FN5O3S2/c1-25(21,22)20-5-3-19(4-6-20)14(24)18-17-11-2-7-23-12-8-10(15)9-16-13(11)12/h8-9H,2-7H2,1H3,(H,18,24)/b17-11-
InChIKeyMFEAELHQDXUPND-BOPFTXTBSA-N
XLogP0.16
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 50.16
H-Bond Donors ≤ 51
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)-(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-methylsulfonylpiperazine-1-carbothioamide
CID 137033739
4-cyclopropyl-N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 135253701
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17375172
4-acetyl-N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide;4-cyclopropyl-N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide;(3S,5R)-N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(2-hydroxyethyl)piperazine-1-carbothioamide;1-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-3-methylthiourea;N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 172938172
N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 137086863
N-ethyl-4-methylsulfonylpiperazine-1-carbothioamide
CID 19687943
4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 126555626
(4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
CID 58203924
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810001
N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17297988
4-methylsulfonylpiperazine-1-carbothioamide
CID 59945711

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide (CID 126557876) is N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide is CS(=O)(=O)N1CCN(C(=S)N/N=C2/CCOc3cc(F)cnc32)CC1.
What is the InChIKey of N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide?
The InChIKey is MFEAELHQDXUPND-BOPFTXTBSA-N. The full InChI is InChI=1S/C14H18FN5O3S2/c1-25(21,22)20-5-3-19(4-6-20)14(24)18-17-11-2-7-23-12-8-10(15)9-16-13(11)12/h8-9H,2-7H2,1H3,(H,18,24)/b17-11-.
What are the key properties of N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide?
N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide has a molecular weight of 387.46 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 126557876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).