[tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium

C15H20ClN4OS+ — CID 123222084

IUPAC[tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium
SMILESCN([N+](=O)C1CCc2c(sc3ncnc(Cl)c23)C1)C(C)(C)C
InChIInChI=1S/C15H20ClN4OS/c1-15(2,3)19(4)20(21)9-5-6-10-11(7-9)22-14-12(10)13(16)17-8-18-14/h8-9H,5-7H2,1-4H3/q+1
InChIKeyHJGRUFBGXBUHOC-UHFFFAOYSA-N
MW339.87 g/mol
LogP3.63
Rot. Bonds2

About [tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium

[tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium (PubChem CID 123222084) has the molecular formula C15H20ClN4OS+ and a molecular weight of 339.87 g/mol. Its IUPAC name is [tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium.

Molecular Properties

Compound Name[tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium
PubChem CID123222084
Molecular FormulaC15H20ClN4OS+
Molecular Weight339.87 g/mol
Exact Mass339.10
IUPAC Name[tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium
SMILESCN([N+](=O)C1CCc2c(sc3ncnc(Cl)c23)C1)C(C)(C)C
InChIInChI=1S/C15H20ClN4OS/c1-15(2,3)19(4)20(21)9-5-6-10-11(7-9)22-14-12(10)13(16)17-8-18-14/h8-9H,5-7H2,1-4H3/q+1
InChIKeyHJGRUFBGXBUHOC-UHFFFAOYSA-N
XLogP3.63
TPSA49.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium with MolForge

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

Launch Full Analysis

Related Compounds

N-tert-butyl-4-chloro-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015364
3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-1,1-dimethylurea
CID 123275053
(6S)-4-chloro-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 929976
4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 159342571
2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-N,N-dimethylacetamide
CID 123561616
1-[(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propan-2-ol
CID 163550788
(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-ethoxymethanol
CID 163440877
ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate
CID 123876360
4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;(3Z,5Z)-hepta-1,3,5-triene;2-oxo-1,3-oxazolidine-3-carbaldehyde
CID 144676010
[(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol
CID 144847614
N',N'-dimethyl-N-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 9280709
benzene;3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl)-1,3-oxazolidin-2-one
CID 144771480

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium?
The IUPAC name of [tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium (CID 123222084) is [tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium.
What is the SMILES notation for [tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium?
The canonical SMILES for [tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium is CN([N+](=O)C1CCc2c(sc3ncnc(Cl)c23)C1)C(C)(C)C.
What is the InChIKey of [tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium?
The InChIKey is HJGRUFBGXBUHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN4OS/c1-15(2,3)19(4)20(21)9-5-6-10-11(7-9)22-14-12(10)13(16)17-8-18-14/h8-9H,5-7H2,1-4H3/q+1.
What are the key properties of [tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium?
[tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium has a molecular weight of 339.87 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium is sourced from PubChem (CID 123222084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).