[[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)phenyl]methylamino] thiohypoiodite

C15H14IN3OS — CID 167153013

IUPAC[[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)phenyl]methylamino] thiohypoiodite
SMILESO=C1CCc2c(-c3cccc(CNSI)c3)ccnc2N1
InChIInChI=1S/C15H14IN3OS/c16-21-18-9-10-2-1-3-11(8-10)12-6-7-17-15-13(12)4-5-14(20)19-15/h1-3,6-8,18H,4-5,9H2,(H,17,19,20)
InChIKeyRXYFNORQAMIJDU-UHFFFAOYSA-N
MW411.27 g/mol
LogP3.72
Rot. Bonds4

About [[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)phenyl]methylamino] thiohypoiodite

[[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)phenyl]methylamino] thiohypoiodite (PubChem CID 167153013) has the molecular formula C15H14IN3OS and a molecular weight of 411.27 g/mol. Its IUPAC name is [[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)phenyl]methylamino] thiohypoiodite.

Molecular Properties

Compound Name[[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)phenyl]methylamino] thiohypoiodite
PubChem CID167153013
Molecular FormulaC15H14IN3OS
Molecular Weight411.27 g/mol
Exact Mass410.99
IUPAC Name[[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)phenyl]methylamino] thiohypoiodite
SMILESO=C1CCc2c(-c3cccc(CNSI)c3)ccnc2N1
InChIInChI=1S/C15H14IN3OS/c16-21-18-9-10-2-1-3-11(8-10)12-6-7-17-15-13(12)4-5-14(20)19-15/h1-3,6-8,18H,4-5,9H2,(H,17,19,20)
InChIKeyRXYFNORQAMIJDU-UHFFFAOYSA-N
XLogP3.72
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)phenyl]methyl]carbamate
CID 164563751
2-oxo-5-[3-(sulfinoamino)phenyl]-3,4-dihydro-1H-1,8-naphthyridine
CID 169096584
3-(2-hydroxyethyl)-2-oxo-5-[3-[(sulfamoylamino)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidine
CID 169003451
tert-butyl N-[[3-(3-methyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)phenyl]methyl]carbamate
CID 169003461
5-iodo-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 135395291
5-[3-(aminomethyl)phenyl]-3-cyclopropyl-1,4-dihydropyrido[2,3-d]pyrimidin-2-one;hydrochloride
CID 169003420
5-ethyliodanuidyl-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 163523317
7,9-dihydro-6H-pyrido[2,3-b]azepine-5,8-dione
CID 55255707
4-[4-(aminomethyl)-3-fluorophenyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
CID 157237216
5-[3-(aminomethyl)phenyl]-1-benzyl-3-methyl-4H-pyrido[2,3-d]pyrimidin-2-one
CID 169003488
3-[5-[(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718380
N-methyl-1-[3-(9H-pyrido[2,3-b]indol-4-yl)phenyl]methanamine
CID 144698247

Frequently Asked Questions

What is the IUPAC name of [[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)phenyl]methylamino] thiohypoiodite?
The IUPAC name of [[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)phenyl]methylamino] thiohypoiodite (CID 167153013) is [[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)phenyl]methylamino] thiohypoiodite.
What is the SMILES notation for [[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)phenyl]methylamino] thiohypoiodite?
The canonical SMILES for [[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)phenyl]methylamino] thiohypoiodite is O=C1CCc2c(-c3cccc(CNSI)c3)ccnc2N1.
What is the InChIKey of [[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)phenyl]methylamino] thiohypoiodite?
The InChIKey is RXYFNORQAMIJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN3OS/c16-21-18-9-10-2-1-3-11(8-10)12-6-7-17-15-13(12)4-5-14(20)19-15/h1-3,6-8,18H,4-5,9H2,(H,17,19,20).
What are the key properties of [[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)phenyl]methylamino] thiohypoiodite?
[[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)phenyl]methylamino] thiohypoiodite has a molecular weight of 411.27 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)phenyl]methylamino] thiohypoiodite is sourced from PubChem (CID 167153013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).