[[1-[(6-chloro-3-pyridinyl)methyl]-3-dihydroxyphosphinothioylimidazolidin-2-ylidene]amino]-hydroxy-oxoazanium

C9H12ClN5O4PS+ — CID 173340395

IUPAC[[1-[(6-chloro-3-pyridinyl)methyl]-3-dihydroxyphosphinothioylimidazolidin-2-ylidene]amino]-hydroxy-oxoazanium
SMILESO=[N+](O)N=C1N(Cc2ccc(Cl)nc2)CCN1P(O)(O)=S
InChIInChI=1S/C9H11ClN5O4PS/c10-8-2-1-7(5-11-8)6-13-3-4-14(20(18,19)21)9(13)12-15(16)17/h1-2,5H,3-4,6H2,(H2-,16,17,18,19,21)/p+1
InChIKeyFLEVTJMUTYLZAY-UHFFFAOYSA-O
MW352.72 g/mol
LogP0.50
Rot. Bonds4

About [[1-[(6-chloro-3-pyridinyl)methyl]-3-dihydroxyphosphinothioylimidazolidin-2-ylidene]amino]-hydroxy-oxoazanium

[[1-[(6-chloro-3-pyridinyl)methyl]-3-dihydroxyphosphinothioylimidazolidin-2-ylidene]amino]-hydroxy-oxoazanium (PubChem CID 173340395) has the molecular formula C9H12ClN5O4PS+ and a molecular weight of 352.72 g/mol. Its IUPAC name is [[1-[(6-chloro-3-pyridinyl)methyl]-3-dihydroxyphosphinothioylimidazolidin-2-ylidene]amino]-hydroxy-oxoazanium.

Molecular Properties

Compound Name[[1-[(6-chloro-3-pyridinyl)methyl]-3-dihydroxyphosphinothioylimidazolidin-2-ylidene]amino]-hydroxy-oxoazanium
PubChem CID173340395
Molecular FormulaC9H12ClN5O4PS+
Molecular Weight352.72 g/mol
Exact Mass352.00
IUPAC Name[[1-[(6-chloro-3-pyridinyl)methyl]-3-dihydroxyphosphinothioylimidazolidin-2-ylidene]amino]-hydroxy-oxoazanium
SMILESO=[N+](O)N=C1N(Cc2ccc(Cl)nc2)CCN1P(O)(O)=S
InChIInChI=1S/C9H11ClN5O4PS/c10-8-2-1-7(5-11-8)6-13-3-4-14(20(18,19)21)9(13)12-15(16)17/h1-2,5H,3-4,6H2,(H2-,16,17,18,19,21)/p+1
InChIKeyFLEVTJMUTYLZAY-UHFFFAOYSA-O
XLogP0.50
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.72
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide
CID 91212945
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(methoxymethyl)imidazolidin-2-ylidene]nitramide
CID 15065931
[1-[(6-chloro-3-pyridinyl)methyl]-3-methylimidazolidin-2-ylidene]hydrazine
CID 89371026
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one
CID 136598165
[(E)-[1-[(6-chloro-3-pyridinyl)methyl]-3-methylimidazolidin-2-ylidene]amino]-oxidoazanium
CID 142067628
N-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide
CID 54357438
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyl-3-prop-2-ynyl-1,3,5-triazinan-2-ylidene]nitramide
CID 22450905
2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine
CID 101135006
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide
CID 137183220
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyl-3-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide
CID 22450907
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid
CID 174731566
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea
CID 54123222

Frequently Asked Questions

What is the IUPAC name of [[1-[(6-chloro-3-pyridinyl)methyl]-3-dihydroxyphosphinothioylimidazolidin-2-ylidene]amino]-hydroxy-oxoazanium?
The IUPAC name of [[1-[(6-chloro-3-pyridinyl)methyl]-3-dihydroxyphosphinothioylimidazolidin-2-ylidene]amino]-hydroxy-oxoazanium (CID 173340395) is [[1-[(6-chloro-3-pyridinyl)methyl]-3-dihydroxyphosphinothioylimidazolidin-2-ylidene]amino]-hydroxy-oxoazanium.
What is the SMILES notation for [[1-[(6-chloro-3-pyridinyl)methyl]-3-dihydroxyphosphinothioylimidazolidin-2-ylidene]amino]-hydroxy-oxoazanium?
The canonical SMILES for [[1-[(6-chloro-3-pyridinyl)methyl]-3-dihydroxyphosphinothioylimidazolidin-2-ylidene]amino]-hydroxy-oxoazanium is O=[N+](O)N=C1N(Cc2ccc(Cl)nc2)CCN1P(O)(O)=S.
What is the InChIKey of [[1-[(6-chloro-3-pyridinyl)methyl]-3-dihydroxyphosphinothioylimidazolidin-2-ylidene]amino]-hydroxy-oxoazanium?
The InChIKey is FLEVTJMUTYLZAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11ClN5O4PS/c10-8-2-1-7(5-11-8)6-13-3-4-14(20(18,19)21)9(13)12-15(16)17/h1-2,5H,3-4,6H2,(H2-,16,17,18,19,21)/p+1.
What are the key properties of [[1-[(6-chloro-3-pyridinyl)methyl]-3-dihydroxyphosphinothioylimidazolidin-2-ylidene]amino]-hydroxy-oxoazanium?
[[1-[(6-chloro-3-pyridinyl)methyl]-3-dihydroxyphosphinothioylimidazolidin-2-ylidene]amino]-hydroxy-oxoazanium has a molecular weight of 352.72 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(6-chloro-3-pyridinyl)methyl]-3-dihydroxyphosphinothioylimidazolidin-2-ylidene]amino]-hydroxy-oxoazanium is sourced from PubChem (CID 173340395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).