S-[4-[(8-methoxy-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl]phenyl]thiohydroxylamine

C19H21N3OS — CID 170621355

IUPACS-[4-[(8-methoxy-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl]phenyl]thiohydroxylamine
SMILESCOc1ccc2c(c1)c1c(n2Cc2ccc(SN)cc2)CCNC1
InChIInChI=1S/C19H21N3OS/c1-23-14-4-7-18-16(10-14)17-11-21-9-8-19(17)22(18)12-13-2-5-15(24-20)6-3-13/h2-7,10,21H,8-9,11-12,20H2,1H3
InChIKeyJVMBBEGCKNBNDA-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.31
Rot. Bonds4

About S-[4-[(8-methoxy-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl]phenyl]thiohydroxylamine

S-[4-[(8-methoxy-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl]phenyl]thiohydroxylamine (PubChem CID 170621355) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is S-[4-[(8-methoxy-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[(8-methoxy-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl]phenyl]thiohydroxylamine
PubChem CID170621355
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC NameS-[4-[(8-methoxy-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl]phenyl]thiohydroxylamine
SMILESCOc1ccc2c(c1)c1c(n2Cc2ccc(SN)cc2)CCNC1
InChIInChI=1S/C19H21N3OS/c1-23-14-4-7-18-16(10-14)17-11-21-9-8-19(17)22(18)12-13-2-5-15(24-20)6-3-13/h2-7,10,21H,8-9,11-12,20H2,1H3
InChIKeyJVMBBEGCKNBNDA-UHFFFAOYSA-N
XLogP3.31
TPSA52.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze S-[4-[(8-methoxy-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl]phenyl]thiohydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[4-[(8-methoxy-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-[(8-methoxy-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl]phenyl]thiohydroxylamine (CID 170621355) is S-[4-[(8-methoxy-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[(8-methoxy-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[(8-methoxy-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl]phenyl]thiohydroxylamine is COc1ccc2c(c1)c1c(n2Cc2ccc(SN)cc2)CCNC1.
What is the InChIKey of S-[4-[(8-methoxy-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl]phenyl]thiohydroxylamine?
The InChIKey is JVMBBEGCKNBNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-23-14-4-7-18-16(10-14)17-11-21-9-8-19(17)22(18)12-13-2-5-15(24-20)6-3-13/h2-7,10,21H,8-9,11-12,20H2,1H3.
What are the key properties of S-[4-[(8-methoxy-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl]phenyl]thiohydroxylamine?
S-[4-[(8-methoxy-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl]phenyl]thiohydroxylamine has a molecular weight of 339.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(8-methoxy-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)methyl]phenyl]thiohydroxylamine is sourced from PubChem (CID 170621355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).