2-[3-(2-chloro-6-ethylsulfanyl-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide

C14H19ClN4OS — CID 169179414

IUPAC2-[3-(2-chloro-6-ethylsulfanyl-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/CC1(c2cc(Cl)nc(SCC)c2)COC1)N(C)/C=N/[H]
InChIInChI=1S/C14H19ClN4OS/c1-3-21-13-5-10(4-11(15)18-13)14(7-20-8-14)6-12(17)19(2)9-16/h4-5,9,16-17H,3,6-8H2,1-2H3/b16-9+,17-12-
InChIKeyWHJCTVUTZMMLOB-QYAHGZNPSA-N
MW326.85 g/mol
LogP3.02
Rot. Bonds6

About 2-[3-(2-chloro-6-ethylsulfanyl-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide

2-[3-(2-chloro-6-ethylsulfanyl-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide (PubChem CID 169179414) has the molecular formula C14H19ClN4OS and a molecular weight of 326.85 g/mol. Its IUPAC name is 2-[3-(2-chloro-6-ethylsulfanyl-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide.

Molecular Properties

Compound Name2-[3-(2-chloro-6-ethylsulfanyl-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
PubChem CID169179414
Molecular FormulaC14H19ClN4OS
Molecular Weight326.85 g/mol
Exact Mass326.10
IUPAC Name2-[3-(2-chloro-6-ethylsulfanyl-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/CC1(c2cc(Cl)nc(SCC)c2)COC1)N(C)/C=N/[H]
InChIInChI=1S/C14H19ClN4OS/c1-3-21-13-5-10(4-11(15)18-13)14(7-20-8-14)6-12(17)19(2)9-16/h4-5,9,16-17H,3,6-8H2,1-2H3/b16-9+,17-12-
InChIKeyWHJCTVUTZMMLOB-QYAHGZNPSA-N
XLogP3.02
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
CID 169179540

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-6-ethylsulfanyl-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
The IUPAC name of 2-[3-(2-chloro-6-ethylsulfanyl-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide (CID 169179414) is 2-[3-(2-chloro-6-ethylsulfanyl-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide.
What is the SMILES notation for 2-[3-(2-chloro-6-ethylsulfanyl-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
The canonical SMILES for 2-[3-(2-chloro-6-ethylsulfanyl-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/CC1(c2cc(Cl)nc(SCC)c2)COC1)N(C)/C=N/[H].
What is the InChIKey of 2-[3-(2-chloro-6-ethylsulfanyl-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
The InChIKey is WHJCTVUTZMMLOB-QYAHGZNPSA-N. The full InChI is InChI=1S/C14H19ClN4OS/c1-3-21-13-5-10(4-11(15)18-13)14(7-20-8-14)6-12(17)19(2)9-16/h4-5,9,16-17H,3,6-8H2,1-2H3/b16-9+,17-12-.
What are the key properties of 2-[3-(2-chloro-6-ethylsulfanyl-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
2-[3-(2-chloro-6-ethylsulfanyl-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 326.85 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-6-ethylsulfanyl-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 169179414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).