S-[4-[(6-methoxypyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine

C19H17N3OS — CID 174303203

IUPACS-[4-[(6-methoxypyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine
SMILESCOc1ccc2c(c1)c1ccncc1n2Cc1ccc(SN)cc1
InChIInChI=1S/C19H17N3OS/c1-23-14-4-7-18-17(10-14)16-8-9-21-11-19(16)22(18)12-13-2-5-15(24-20)6-3-13/h2-11H,12,20H2,1H3
InChIKeyXMNFUMMSPWJSPW-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.21
Rot. Bonds4

About S-[4-[(6-methoxypyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine

S-[4-[(6-methoxypyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine (PubChem CID 174303203) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is S-[4-[(6-methoxypyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[(6-methoxypyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine
PubChem CID174303203
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC NameS-[4-[(6-methoxypyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine
SMILESCOc1ccc2c(c1)c1ccncc1n2Cc1ccc(SN)cc1
InChIInChI=1S/C19H17N3OS/c1-23-14-4-7-18-17(10-14)16-8-9-21-11-19(16)22(18)12-13-2-5-15(24-20)6-3-13/h2-11H,12,20H2,1H3
InChIKeyXMNFUMMSPWJSPW-UHFFFAOYSA-N
XLogP4.21
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(6-methoxypyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-[(6-methoxypyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine (CID 174303203) is S-[4-[(6-methoxypyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[(6-methoxypyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[(6-methoxypyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine is COc1ccc2c(c1)c1ccncc1n2Cc1ccc(SN)cc1.
What is the InChIKey of S-[4-[(6-methoxypyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine?
The InChIKey is XMNFUMMSPWJSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-23-14-4-7-18-17(10-14)16-8-9-21-11-19(16)22(18)12-13-2-5-15(24-20)6-3-13/h2-11H,12,20H2,1H3.
What are the key properties of S-[4-[(6-methoxypyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine?
S-[4-[(6-methoxypyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine has a molecular weight of 335.43 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(6-methoxypyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine is sourced from PubChem (CID 174303203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).