S-[4-[2-(4,6-dimethyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-3-methylphenyl]thiohydroxylamine

C21H24N4S — CID 144790024

IUPACS-[4-[2-(4,6-dimethyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-3-methylphenyl]thiohydroxylamine
SMILESCc1cc(C)c(-c2cc3c([nH]2)CCN(c2ccc(SN)cc2C)C3)cn1
InChIInChI=1S/C21H24N4S/c1-13-8-15(3)23-11-18(13)20-10-16-12-25(7-6-19(16)24-20)21-5-4-17(26-22)9-14(21)2/h4-5,8-11,24H,6-7,12,22H2,1-3H3
InChIKeyJMFUDGKCMZDDIJ-UHFFFAOYSA-N
MW364.52 g/mol
LogP4.53
Rot. Bonds3

About S-[4-[2-(4,6-dimethyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-3-methylphenyl]thiohydroxylamine

S-[4-[2-(4,6-dimethyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-3-methylphenyl]thiohydroxylamine (PubChem CID 144790024) has the molecular formula C21H24N4S and a molecular weight of 364.52 g/mol. Its IUPAC name is S-[4-[2-(4,6-dimethyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-3-methylphenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[2-(4,6-dimethyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-3-methylphenyl]thiohydroxylamine
PubChem CID144790024
Molecular FormulaC21H24N4S
Molecular Weight364.52 g/mol
Exact Mass364.17
IUPAC NameS-[4-[2-(4,6-dimethyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-3-methylphenyl]thiohydroxylamine
SMILESCc1cc(C)c(-c2cc3c([nH]2)CCN(c2ccc(SN)cc2C)C3)cn1
InChIInChI=1S/C21H24N4S/c1-13-8-15(3)23-11-18(13)20-10-16-12-25(7-6-19(16)24-20)21-5-4-17(26-22)9-14(21)2/h4-5,8-11,24H,6-7,12,22H2,1-3H3
InChIKeyJMFUDGKCMZDDIJ-UHFFFAOYSA-N
XLogP4.53
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[2-(4,6-dimethyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-3-methylphenyl]thiohydroxylamine?
The IUPAC name of S-[4-[2-(4,6-dimethyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-3-methylphenyl]thiohydroxylamine (CID 144790024) is S-[4-[2-(4,6-dimethyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-3-methylphenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[2-(4,6-dimethyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-3-methylphenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[2-(4,6-dimethyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-3-methylphenyl]thiohydroxylamine is Cc1cc(C)c(-c2cc3c([nH]2)CCN(c2ccc(SN)cc2C)C3)cn1.
What is the InChIKey of S-[4-[2-(4,6-dimethyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-3-methylphenyl]thiohydroxylamine?
The InChIKey is JMFUDGKCMZDDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S/c1-13-8-15(3)23-11-18(13)20-10-16-12-25(7-6-19(16)24-20)21-5-4-17(26-22)9-14(21)2/h4-5,8-11,24H,6-7,12,22H2,1-3H3.
What are the key properties of S-[4-[2-(4,6-dimethyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-3-methylphenyl]thiohydroxylamine?
S-[4-[2-(4,6-dimethyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-3-methylphenyl]thiohydroxylamine has a molecular weight of 364.52 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-(4,6-dimethyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-3-methylphenyl]thiohydroxylamine is sourced from PubChem (CID 144790024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).